CID 480332

{(1s,2r)-3-[(benzo[1,3]dioxole-5-sulfonyl)-(4-cyano-2,2-dimethyl-butyl)-amino)-1-benzyl-2-hydroxy-propyl}-carbamic acid [1,3]dioxan-5-yl ester

Structural Information

Molecular Formula
C29H37N3O9S
SMILES
CC(C)(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C29H37N3O9S/c1-29(2,11-6-12-30)18-32(42(35,36)23-9-10-26-27(14-23)40-20-39-26)15-25(33)24(13-21-7-4-3-5-8-21)31-28(34)41-22-16-37-19-38-17-22/h3-5,7-10,14,22,24-25,33H,6,11,13,15-20H2,1-2H3,(H,31,34)/t24-,25+/m0/s1
InChIKey
OZLHEAZEECFJAQ-LOSJGSFVSA-N
Compound name
1,3-dioxan-5-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

603.22504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.23232 244.4
[M+Na]+ 626.21426 244.7
[M-H]- 602.21776 251.5
[M+NH4]+ 621.25886 242.1
[M+K]+ 642.18820 246.4
[M+H-H2O]+ 586.22230 230.0
[M+HCOO]- 648.22324 246.6
[M+CH3COO]- 662.23889 263.2
[M+Na-2H]- 624.19971 245.2
[M]+ 603.22449 244.1
[M]- 603.22559 244.1
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