CID 462757

Chembl2114261

Structural Information

Molecular Formula
C33H46N4O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[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/C33H46N4O6/c1-33(2,3)37-30(40)25-17-11-10-16-24(25)19-28(38)26(18-22-12-6-4-7-13-22)35-31(41)27(20-29(34)39)36-32(42)43-21-23-14-8-5-9-15-23/h4-9,12-15,24-28,38H,10-11,16-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25+,26-,27-,28+/m0/s1
InChIKey
XOIQEUVHGSXNQC-IEAFHPEVSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

594.34174 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34902 240.0
[M+Na]+ 617.33096 232.0
[M-H]- 593.33446 243.8
[M+NH4]+ 612.37556 238.5
[M+K]+ 633.30490 232.1
[M+H-H2O]+ 577.33900 229.4
[M+HCOO]- 639.33994 250.3
[M+CH3COO]- 653.35559 267.7
[M+Na-2H]- 615.31641 233.3
[M]+ 594.34119 234.3
[M]- 594.34229 234.3
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

patents stripe