CID 506723

L-leucinamide, n-[[2-(4-pyridinyl)-4-thiazolyl]carbonyl]-l-valyl-l-valyl-n1-[(1s)-1-formylpropyl]-

Structural Information

Molecular Formula
C29H42N6O5S
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)C1=CSC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C29H42N6O5S/c1-8-20(14-36)31-25(37)21(13-16(2)3)32-27(39)23(17(4)5)35-28(40)24(18(6)7)34-26(38)22-15-41-29(33-22)19-9-11-30-12-10-19/h9-12,14-18,20-21,23-24H,8,13H2,1-7H3,(H,31,37)(H,32,39)(H,34,38)(H,35,40)/t20-,21-,23-,24-/m0/s1
InChIKey
XWVDPDYKURRTSJ-WMIMKTLMSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.29376 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.30104 242.7
[M+Na]+ 609.28298 237.2
[M-H]- 585.28648 245.1
[M+NH4]+ 604.32758 242.9
[M+K]+ 625.25692 237.7
[M+H-H2O]+ 569.29102 232.9
[M+HCOO]- 631.29196 250.3
[M+CH3COO]- 645.30761 269.2
[M+Na-2H]- 607.26843 232.1
[M]+ 586.29321 245.5
[M]- 586.29431 245.5
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.