CID 507733

Benzyl n-[(1s,2r)-1-benzyl-3-[tert-butylsulfamoyl(cyclohexylmethyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C29H43N3O5S
SMILES
CC(C)(C)NS(=O)(=O)N(CC1CCCCC1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C29H43N3O5S/c1-29(2,3)31-38(35,36)32(20-24-15-9-5-10-16-24)21-27(33)26(19-23-13-7-4-8-14-23)30-28(34)37-22-25-17-11-6-12-18-25/h4,6-8,11-14,17-18,24,26-27,31,33H,5,9-10,15-16,19-22H2,1-3H3,(H,30,34)/t26-,27+/m0/s1
InChIKey
PRMACSPFEUUFDA-RRPNLBNLSA-N
Compound name
benzyl N-[(2S,3R)-4-[tert-butylsulfamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.29236 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.29964 226.4
[M+Na]+ 568.28158 221.2
[M-H]- 544.28508 231.9
[M+NH4]+ 563.32618 228.8
[M+K]+ 584.25552 219.1
[M+H-H2O]+ 528.28962 216.1
[M+HCOO]- 590.29056 235.1
[M+CH3COO]- 604.30621 252.5
[M+Na-2H]- 566.26703 226.3
[M]+ 545.29181 225.2
[M]- 545.29291 225.2
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

No patent data available for this compound.