CID 25084601

Nh2-arg-lys-lys-arg-arg-gln-arg-arg-arg-pro-pro-gln-val-cooh

Structural Information

Molecular Formula
C73H137N35O16
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C73H137N35O16/c1-39(2)54(67(123)124)106-63(119)48(26-28-53(78)110)104-64(120)50-23-13-37-107(50)66(122)51-24-14-38-108(51)65(121)49(22-12-36-96-73(89)90)105-61(117)46(21-11-35-95-72(87)88)101-59(115)44(19-9-33-93-70(83)84)102-62(118)47(25-27-52(77)109)103-60(116)45(20-10-34-94-71(85)86)100-58(114)43(18-8-32-92-69(81)82)99-57(113)42(17-4-6-30-75)98-56(112)41(16-3-5-29-74)97-55(111)40(76)15-7-31-91-68(79)80/h39-51,54H,3-38,74-76H2,1-2H3,(H2,77,109)(H2,78,110)(H,97,111)(H,98,112)(H,99,113)(H,100,114)(H,101,115)(H,102,118)(H,103,116)(H,104,120)(H,105,117)(H,106,119)(H,123,124)(H4,79,80,91)(H4,81,82,92)(H4,83,84,93)(H4,85,86,94)(H4,87,88,95)(H4,89,90,96)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-/m0/s1
InChIKey
QAYYPZDTHVKOBF-VZQDPNQRSA-N
Compound name
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1760.0983 Da
Monoisotopic Mass

-14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1761.1056 302.6
[M+Na]+ 1783.0875 281.5
[M-H]- 1759.0910 301.9
[M+NH4]+ 1778.1321 292.1
[M+K]+ 1799.0615 291.1
[M+H-H2O]+ 1743.0956 279.6
[M+HCOO]- 1805.0965 289.2
[M+CH3COO]- 1819.1122 288.7
[M+Na-2H]- 1781.0730 334.7
[M]+ 1760.0978 256.3
[M]- 1760.0988 256.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.