CID 481194

1,3-dioxolan-4-yl n-[(2s)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C28H38N2O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)OC4COCO4)O
InChI
InChI=1S/C28H38N2O8S/c1-35-25-11-13-26(14-12-25)39(33,34)30(17-23-9-5-6-10-23)19-24(31)18-29(16-15-22-7-3-2-4-8-22)28(32)38-27-20-36-21-37-27/h2-4,7-8,11-14,23-24,27,31H,5-6,9-10,15-21H2,1H3/t24-,27?/m0/s1
InChIKey
PRLFAUAUAPPMIX-BXXZMZEQSA-N
Compound name
1,3-dioxolan-4-yl N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.23486 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24214 231.1
[M+Na]+ 585.22408 228.2
[M-H]- 561.22758 244.3
[M+NH4]+ 580.26868 234.8
[M+K]+ 601.19802 230.9
[M+H-H2O]+ 545.23212 223.5
[M+HCOO]- 607.23306 243.0
[M+CH3COO]- 621.24871 251.2
[M+Na-2H]- 583.20953 227.8
[M]+ 562.23431 236.4
[M]- 562.23541 236.4
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.