CID 497075

Chembl1790318

Structural Information

Molecular Formula
C29H41N7O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)CCC3=CN=CN3
InChI
InChI=1S/C29H41N7O5/c1-4-19(2)26(29(41)31-15-21-9-6-5-7-10-21)35-28(40)23-11-8-14-36(23)25(38)17-32-27(39)20(3)34-24(37)13-12-22-16-30-18-33-22/h5-7,9-10,16,18-20,23,26H,4,8,11-15,17H2,1-3H3,(H,30,33)(H,31,41)(H,32,39)(H,34,37)(H,35,40)/t19-,20-,23-,26-/m0/s1
InChIKey
WPSHIDJQCJOQBA-UXCLWCCASA-N
Compound name
(2S)-N-[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]-1-[2-[[(2S)-2-[3-(1H-imidazol-5-yl)propanoylamino]propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.3169 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.32418 232.3
[M+Na]+ 590.30612 225.9
[M-H]- 566.30962 235.9
[M+NH4]+ 585.35072 232.2
[M+K]+ 606.28006 225.4
[M+H-H2O]+ 550.31416 221.1
[M+HCOO]- 612.31510 244.8
[M+CH3COO]- 626.33075 260.6
[M+Na-2H]- 588.29157 223.8
[M]+ 567.31635 228.7
[M]- 567.31745 228.7
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.