CID 506720

L-leucinamide, n-(2-pyridinylacetyl)-l-valyl-l-valyl-n1-[(1s)-1-formylpropyl]-

Structural Information

Molecular Formula
C27H43N5O5
SMILES
CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC1=CC=CC=N1
InChI
InChI=1S/C27H43N5O5/c1-8-19(15-33)29-25(35)21(13-16(2)3)30-26(36)24(18(6)7)32-27(37)23(17(4)5)31-22(34)14-20-11-9-10-12-28-20/h9-12,15-19,21,23-24H,8,13-14H2,1-7H3,(H,29,35)(H,30,36)(H,31,34)(H,32,37)/t19-,21-,23-,24-/m0/s1
InChIKey
XYVSFUNSKAUIAS-OHCFRWENSA-N
Compound name
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoyl]amino]butanoyl]amino]-N-[(2S)-1-oxobutan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.3264 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.33368 231.9
[M+Na]+ 540.31562 226.8
[M-H]- 516.31912 234.2
[M+NH4]+ 535.36022 235.7
[M+K]+ 556.28956 228.5
[M+H-H2O]+ 500.32366 222.2
[M+HCOO]- 562.32460 209.7
[M+CH3COO]- 576.34025 261.1
[M+Na-2H]- 538.30107 220.9
[M]+ 517.32585 213.5
[M]- 517.32695 213.5
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.