CID 473130

Ahpba 33a

Structural Information

Molecular Formula
C31H39N5O8
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H39N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,22-24,26,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t22-,23-,24-,26-/m0/s1
InChIKey
OMYAMVXRYLVJSR-IGRGDXOOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-oxopyrrolidin-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

2
Patents

609.27985 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.28713 237.9
[M+Na]+ 632.26907 231.7
[M-H]- 608.27257 242.6
[M+NH4]+ 627.31367 236.4
[M+K]+ 648.24301 233.6
[M+H-H2O]+ 592.27711 228.1
[M+HCOO]- 654.27805 249.7
[M+CH3COO]- 668.29370 268.7
[M+Na-2H]- 630.25452 230.9
[M]+ 609.27930 235.3
[M]- 609.28040 235.3
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.