CID 481257

(4r)-n-(cyclopentylmethyl)-4-(1,3-dioxan-5-yloxycarbonylamino)-n-[(4-methoxyphenyl)sulfonyl]-2,3-dioxo-5-phenylpentanamide

Structural Information

Molecular Formula
C29H34N2O10S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C(=O)C(=O)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OC4COCOC4
InChI
InChI=1S/C29H34N2O10S/c1-38-22-11-13-24(14-12-22)42(36,37)31(16-21-9-5-6-10-21)28(34)27(33)26(32)25(15-20-7-3-2-4-8-20)30-29(35)41-23-17-39-19-40-18-23/h2-4,7-8,11-14,21,23,25H,5-6,9-10,15-19H2,1H3,(H,30,35)/t25-/m1/s1
InChIKey
LJYCUEPMVLGXAD-RUZDIDTESA-N
Compound name
1,3-dioxan-5-yl N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.1934 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.20068 234.2
[M+Na]+ 625.18262 229.2
[M-H]- 601.18612 246.1
[M+NH4]+ 620.22722 233.3
[M+K]+ 641.15656 233.2
[M+H-H2O]+ 585.19066 225.3
[M+HCOO]- 647.19160 242.3
[M+CH3COO]- 661.20725 259.0
[M+Na-2H]- 623.16807 231.5
[M]+ 602.19285 237.0
[M]- 602.19395 237.0
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.