CID 9855119

Nh2-arg-nle-nle-nle-arg-nle-nle-nle-gly-tyr-cooh

Structural Information

Molecular Formula
C59H104N16O12
SMILES
CCCC[C@@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C59H104N16O12/c1-7-13-22-40(50(79)67-36-48(77)68-47(57(86)87)35-37-29-31-38(76)32-30-37)70-52(81)42(24-15-9-3)72-54(83)44(26-17-11-5)74-56(85)46(28-20-34-66-59(63)64)75-55(84)45(27-18-12-6)73-53(82)43(25-16-10-4)71-51(80)41(23-14-8-2)69-49(78)39(60)21-19-33-65-58(61)62/h29-32,39-47,76H,7-28,33-36,60H2,1-6H3,(H,67,79)(H,68,77)(H,69,78)(H,70,81)(H,71,80)(H,72,83)(H,73,82)(H,74,85)(H,75,84)(H,86,87)(H4,61,62,65)(H4,63,64,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
ZOTQQYNRKKWZOV-CSYZDTNESA-N
Compound name
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1228.802 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1229.8093 340.2
[M+Na]+ 1251.7912 328.1
[M-H]- 1227.7947 345.4
[M+NH4]+ 1246.8358 338.4
[M+K]+ 1267.7652 330.9
[M+H-H2O]+ 1211.7993 314.1
[M+HCOO]- 1273.8002 336.4
[M+CH3COO]- 1287.8159 336.8
[M+Na-2H]- 1249.7767 389.3
[M]+ 1228.8015 361.8
[M]- 1228.8025 361.8
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.