CID 481219

N-((2s)-3-{[(6,6-dimethyl-2,4-dioxothian-3-yl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C31H40N2O6S2
SMILES
CC1(CC(=O)C(C(=O)S1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC=CC=C3)C(=O)C4=CC=CC=C4)O)C
InChI
InChI=1S/C31H40N2O6S2/c1-31(2)19-27(35)28(30(37)40-31)41(38,39)33(20-24-13-9-10-14-24)22-26(34)21-32(18-17-23-11-5-3-6-12-23)29(36)25-15-7-4-8-16-25/h3-8,11-12,15-16,24,26,28,34H,9-10,13-14,17-22H2,1-2H3/t26-,28?/m0/s1
InChIKey
ITFFNYFYZPAWSZ-QODXOHEASA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-(6,6-dimethyl-2,4-dioxothian-3-yl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.24008 239.8
[M+Na]+ 623.22202 237.3
[M-H]- 599.22552 249.3
[M+NH4]+ 618.26662 244.8
[M+K]+ 639.19596 234.4
[M+H-H2O]+ 583.23006 231.6
[M+HCOO]- 645.23100 244.4
[M+CH3COO]- 659.24665 259.7
[M+Na-2H]- 621.20747 236.4
[M]+ 600.23225 241.1
[M]- 600.23335 241.1
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

No patent data available for this compound.