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]+ 563.242136 231.1
[M+Na]+ 585.224078 228.2
[M-H]- 561.227584 244.3
[M+NH4]+ 580.268683 234.8
[M+K]+ 601.198018 230.9
[M+H-H2O]+ 545.232120 223.5
[M+HCOO]- 607.233061 243.0
[M+CH3COO]- 621.248711 251.2
[M+Na-2H]- 583.209526 227.8
[M]+ 562.23431142 236.4
[M]- 562.23540858 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.