CID 473134

Ahpba 37a

Structural Information

Molecular Formula
C31H40ClN5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)Cl
InChI
InChI=1S/C31H40ClN5O7/c1-31(2,3)36-28(41)25-21(32)14-15-37(25)29(42)26(39)22(16-19-10-6-4-7-11-19)34-27(40)23(17-24(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22-,23-,25-,26-/m0/s1
InChIKey
VTBRIMWOGJOKFB-QOVNPHLHSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2R,3S)-2-(tert-butylcarbamoyl)-3-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.2616 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.26888 243.2
[M+Na]+ 652.25082 238.1
[M-H]- 628.25432 248.3
[M+NH4]+ 647.29542 242.4
[M+K]+ 668.22476 238.1
[M+H-H2O]+ 612.25886 234.6
[M+HCOO]- 674.25980 250.8
[M+CH3COO]- 688.27545 270.0
[M+Na-2H]- 650.23627 235.6
[M]+ 629.26105 243.0
[M]- 629.26215 243.0
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.