CID 11604903

Dtxsid401385459

Structural Information

Molecular Formula
C23H31NO5S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C23H31NO5S/c1-22(2,3)18-13-15(14-19(21(18)26)23(4,5)6)7-12-20(25)24-16-8-10-17(11-9-16)30(27,28)29/h8-11,13-14,26H,7,12H2,1-6H3,(H,24,25)(H,27,28,29)
InChIKey
MAIRCAJSZWMORS-UHFFFAOYSA-N
Compound name
4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

360
Patents

433.1923 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.19958 202.6
[M+Na]+ 456.18152 207.5
[M-H]- 432.18502 206.4
[M+NH4]+ 451.22612 211.4
[M+K]+ 472.15546 203.2
[M+H-H2O]+ 416.18956 195.5
[M+HCOO]- 478.19050 212.5
[M+CH3COO]- 492.20615 226.1
[M+Na-2H]- 454.16697 203.8
[M]+ 433.19175 206.7
[M]- 433.19285 206.7
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

patents stripe