CID 468983

Chembl3349662

Structural Information

Molecular Formula
C32H44N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H44N4O6/c1-21(2)26(34-31(41)42-20-23-15-10-7-11-16-23)29(39)33-24(19-22-13-8-6-9-14-22)27(37)30(40)36-18-12-17-25(36)28(38)35-32(3,4)5/h6-11,13-16,21,24-27,37H,12,17-20H2,1-5H3,(H,33,39)(H,34,41)(H,35,38)/t24-,25-,26-,27-/m0/s1
InChIKey
VKJFDINBGLGOFB-FWEHEUNISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

580.3261 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.333376 238.1
[M+Na]+ 603.315318 231.8
[M-H]- 579.318824 242.8
[M+NH4]+ 598.359923 238.5
[M+K]+ 619.289258 232.2
[M+H-H2O]+ 563.323360 228.4
[M+HCOO]- 625.324301 248.5
[M+CH3COO]- 639.339951 261.5
[M+Na-2H]- 601.300766 230.3
[M]+ 580.32555142 235.8
[M]- 580.32664858 235.8
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.