CID 506695

Chembl338447

Structural Information

Molecular Formula
C31H42N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C31H42N6O6/c1-6-22(17-38)34-29(40)25-14-23(43-18-21-10-8-7-9-11-21)16-37(25)31(42)27(20(4)5)36-30(41)26(19(2)3)35-28(39)24-15-32-12-13-33-24/h7-13,15,17,19-20,22-23,25-27H,6,14,16,18H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t22-,23+,25-,26-,27-/m0/s1
InChIKey
UWADKHNEIODRRP-BILQSEOESA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

594.3166 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32388 238.7
[M+Na]+ 617.30582 233.5
[M-H]- 593.30932 243.0
[M+NH4]+ 612.35042 236.5
[M+K]+ 633.27976 233.8
[M+H-H2O]+ 577.31386 227.2
[M+HCOO]- 639.31480 249.2
[M+CH3COO]- 653.33045 268.1
[M+Na-2H]- 615.29127 229.7
[M]+ 594.31605 238.7
[M]- 594.31715 238.7
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.