CID 85717

Einecs 272-996-7

Structural Information

Molecular Formula
C21H42O6S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)OC(C)C)OS(=O)(=O)O
InChI
InChI=1S/C21H42O6S/c1-4-5-6-7-8-10-13-16-20(27-28(23,24)25)17-14-11-9-12-15-18-21(22)26-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24,25)
InChIKey
TZWHPISATVCAIC-UHFFFAOYSA-N
Compound name
propan-2-yl 9-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

422.2702 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27748 207.3
[M+Na]+ 445.25942 207.3
[M-H]- 421.26292 203.1
[M+NH4]+ 440.30402 215.3
[M+K]+ 461.23336 204.4
[M+H-H2O]+ 405.26746 199.9
[M+HCOO]- 467.26840 219.2
[M+CH3COO]- 481.28405 224.2
[M+Na-2H]- 443.24487 201.5
[M]+ 422.26965 214.6
[M]- 422.27075 214.6
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.