CID 473121

Schembl7297016

Structural Information

Molecular Formula
C31H41N5O8
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)O
InChI
InChI=1S/C31H41N5O8/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/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23-,24-,26-/m0/s1
InChIKey
AKVZXIQLWXMCLX-LENLALOCSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-hydroxypyrrolidin-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

2
References

3
Patents

611.29553 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.30281 237.9
[M+Na]+ 634.28475 231.1
[M-H]- 610.28825 241.4
[M+NH4]+ 629.32935 235.8
[M+K]+ 650.25869 233.1
[M+H-H2O]+ 594.29279 228.4
[M+HCOO]- 656.29373 248.1
[M+CH3COO]- 670.30938 267.6
[M+Na-2H]- 632.27020 261.2
[M]+ 611.29498 234.3
[M]- 611.29608 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

literature stripe

Patent stripe

patents stripe