CID 481289

4-({[((3s)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl)(cyclopentylmethyl)amino]sulfonyl}methyl)thiane-1,1-dione

Structural Information

Molecular Formula
C27H46N2O8S3
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)CC2CCS(=O)(=O)CC2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H46N2O8S3/c1-22(2)18-29(40(35,36)27-10-8-26(37-3)9-11-27)20-25(30)12-15-28(19-23-6-4-5-7-23)39(33,34)21-24-13-16-38(31,32)17-14-24/h8-11,22-25,30H,4-7,12-21H2,1-3H3/t25-/m0/s1
InChIKey
XQHHSFCQWAIIFD-VWLOTQADSA-N
Compound name
N-[(2S)-4-[cyclopentylmethyl-[(1,1-dioxothian-4-yl)methylsulfonyl]amino]-2-hydroxybutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.24164 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.24892 239.8
[M+Na]+ 645.23086 235.5
[M-H]- 621.23436 244.0
[M+NH4]+ 640.27546 243.6
[M+K]+ 661.20480 232.9
[M+H-H2O]+ 605.23890 233.5
[M+HCOO]- 667.23984 237.8
[M+CH3COO]- 681.25549 258.6
[M+Na-2H]- 643.21631 241.3
[M]+ 622.24109 242.9
[M]- 622.24219 242.9
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.