CID 451728

127749-98-8

Structural Information

Molecular Formula
C32H43N5O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC#N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H43N5O5/c1-32(2,3)36-30(40)27-16-10-11-19-37(27)21-28(38)26(20-23-12-6-4-7-13-23)34-29(39)25(17-18-33)35-31(41)42-22-24-14-8-5-9-15-24/h4-9,12-15,25-28,38H,10-11,16-17,19-22H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t25-,26-,27-,28+/m0/s1
InChIKey
VKZMULLAGUUFSH-LAJGZZDBSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-cyano-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

577.3264 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.33368 244.0
[M+Na]+ 600.31562 240.4
[M-H]- 576.31912 245.2
[M+NH4]+ 595.36022 242.0
[M+K]+ 616.28956 237.0
[M+H-H2O]+ 560.32366 226.4
[M+HCOO]- 622.32460 250.5
[M+CH3COO]- 636.34025 264.7
[M+Na-2H]- 598.30107 237.9
[M]+ 577.32585 234.2
[M]- 577.32695 234.2
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

patents stripe