CID 511154

Chembl130430

Structural Information

Molecular Formula
C31H42N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)(C)C=O)OCC2=CC=CC=C2)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C31H42N6O6/c1-19(2)25(34-27(39)23-15-32-12-13-33-23)29(41)35-26(20(3)4)30(42)37-16-22(43-17-21-10-8-7-9-11-21)14-24(37)28(40)36-31(5,6)18-38/h7-13,15,18-20,22,24-26H,14,16-17H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)/t22-,24+,25+,26+/m1/s1
InChIKey
PQAHICKFKCPSGO-DNZIZEQUSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[(2-methyl-1-oxopropan-2-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.3166 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32388 237.0
[M+Na]+ 617.30582 232.4
[M-H]- 593.30932 241.5
[M+NH4]+ 612.35042 235.0
[M+K]+ 633.27976 232.8
[M+H-H2O]+ 577.31386 226.2
[M+HCOO]- 639.31480 247.0
[M+CH3COO]- 653.33045 267.6
[M+Na-2H]- 615.29127 230.6
[M]+ 594.31605 237.1
[M]- 594.31715 237.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.