CID 89875987

Gsk2981278

Structural Information

Molecular Formula
C25H35NO5S
SMILES
CCC1=CC=C(C=C1)N(CC(C)C)S(=O)(=O)C2=CC(=C(C=C2)OCC3CCOCC3)CO
InChI
InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3
InChIKey
LZLBRISQTJVZNP-UHFFFAOYSA-N
Compound name
N-(4-ethylphenyl)-3-(hydroxymethyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

20
Patents

461.2236 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.23088 211.1
[M+Na]+ 484.21282 212.5
[M-H]- 460.21632 219.5
[M+NH4]+ 479.25742 217.5
[M+K]+ 500.18676 210.2
[M+H-H2O]+ 444.22086 201.3
[M+HCOO]- 506.22180 221.7
[M+CH3COO]- 520.23745 235.2
[M+Na-2H]- 482.19827 209.6
[M]+ 461.22305 214.3
[M]- 461.22415 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe