CID 21156142

83090-10-2

Structural Information

Molecular Formula
C29H51NO4S2
SMILES
CCCCCCCCCCCCCCCCCCN1CC(SC1C2=C(C=CC(=C2)S(=O)(=O)O)O)(C)C
InChI
InChI=1S/C29H51NO4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-24-29(2,3)35-28(30)26-23-25(36(32,33)34)20-21-27(26)31/h20-21,23,28,31H,4-19,22,24H2,1-3H3,(H,32,33,34)
InChIKey
QYFGITQWGIQRFI-UHFFFAOYSA-N
Compound name
3-(5,5-dimethyl-3-octadecyl-1,3-thiazolidin-2-yl)-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

541.3259 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.33318 230.3
[M+Na]+ 564.31512 231.6
[M-H]- 540.31862 229.8
[M+NH4]+ 559.35972 237.7
[M+K]+ 580.28906 223.5
[M+H-H2O]+ 524.32316 223.4
[M+HCOO]- 586.32410 232.6
[M+CH3COO]- 600.33975 242.7
[M+Na-2H]- 562.30057 223.9
[M]+ 541.32535 238.3
[M]- 541.32645 238.3
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