CID 473135

Ahpba 38a

Structural Information

Molecular Formula
C32H38ClN7O6
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4N=C3)O)Cl
InChI
InChI=1S/C32H38ClN7O6/c1-32(2,3)39-30(45)25-14-19(33)17-40(25)31(46)27(42)22(13-18-9-5-4-6-10-18)37-28(43)23(15-26(34)41)38-29(44)24-16-35-20-11-7-8-12-21(20)36-24/h4-12,16,19,22-23,25,27,42H,13-15,17H2,1-3H3,(H2,34,41)(H,37,43)(H,38,44)(H,39,45)/t19-,22-,23-,25-,27-/m0/s1
InChIKey
VYMSWHPMTVJOES-AJQIHQPISA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

651.2572 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.26448 241.5
[M+Na]+ 674.24642 237.7
[M-H]- 650.24992 245.8
[M+NH4]+ 669.29102 238.2
[M+K]+ 690.22036 236.8
[M+H-H2O]+ 634.25446 232.4
[M+HCOO]- 696.25540 245.7
[M+CH3COO]- 710.27105 275.8
[M+Na-2H]- 672.23187 237.5
[M]+ 651.25665 240.9
[M]- 651.25775 240.9
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.