CID 5496089

Nh2-arg-arg-nal-ala-d-lys-pro-tyr-ala-arg-oh

Structural Information

Molecular Formula
C57H87N19O11
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC4=CC=CC=C4C=C3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C57H87N19O11/c1-32(69-51(83)44(31-35-18-21-36-11-3-4-12-37(36)29-35)74-49(81)40(15-8-26-67-56(62)63)71-48(80)39(59)13-7-25-66-55(60)61)46(78)72-41(14-5-6-24-58)53(85)76-28-10-17-45(76)52(84)75-43(30-34-19-22-38(77)23-20-34)50(82)70-33(2)47(79)73-42(54(86)87)16-9-27-68-57(64)65/h3-4,11-12,18-23,29,32-33,39-45,77H,5-10,13-17,24-28,30-31,58-59H2,1-2H3,(H,69,83)(H,70,82)(H,71,80)(H,72,78)(H,73,79)(H,74,81)(H,75,84)(H,86,87)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t32-,33-,39-,40-,41+,42-,43-,44-,45-/m0/s1
InChIKey
IFUNJZHCMLVIQW-NCGLPJFUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1213.6832 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.6905 320.0
[M+Na]+ 1236.6724 309.3
[M-H]- 1212.6759 324.7
[M+NH4]+ 1231.7170 318.7
[M+K]+ 1252.6464 317.5
[M+H-H2O]+ 1196.6805 292.9
[M+HCOO]- 1258.6814 316.8
[M+CH3COO]- 1272.6971 317.3
[M+Na-2H]- 1234.6579 367.7
[M]+ 1213.6827 343.0
[M]- 1213.6837 343.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.