CID 473129

Schembl7305618

Structural Information

Molecular Formula
C35H48N6O8
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)N4CCOCC4
InChI
InChI=1S/C35H48N6O8/c1-35(2,3)39-32(45)28-19-25(40-14-16-48-17-15-40)21-41(28)33(46)30(43)26(18-23-10-6-4-7-11-23)37-31(44)27(20-29(36)42)38-34(47)49-22-24-12-8-5-9-13-24/h4-13,25-28,30,43H,14-22H2,1-3H3,(H2,36,42)(H,37,44)(H,38,47)(H,39,45)/t25-,26-,27-,28-,30-/m0/s1
InChIKey
XNEUYGZABAETPL-KGEMVMTLSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-morpholin-4-ylpyrrolidin-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

680.35333 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.36061 253.8
[M+Na]+ 703.34255 255.5
[M-H]- 679.34605 253.2
[M+NH4]+ 698.38715 255.6
[M+K]+ 719.31649 251.3
[M+H-H2O]+ 663.35059 232.1
[M+HCOO]- 725.35153 256.7
[M+CH3COO]- 739.36718 281.6
[M+Na-2H]- 701.32800 276.3
[M]+ 680.35278 282.8
[M]- 680.35388 282.8
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

patents stripe