CID 106843

67815-96-7

Structural Information

Molecular Formula
C28H56O6S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)OCCCCCCCC(C)C)OS(=O)(=O)O
InChI
InChI=1S/C28H56O6S/c1-4-5-6-7-8-12-17-22-27(34-35(30,31)32)23-18-13-9-14-19-24-28(29)33-25-20-15-10-11-16-21-26(2)3/h26-27H,4-25H2,1-3H3,(H,30,31,32)
InChIKey
XHMCVCGDPBBYAX-UHFFFAOYSA-N
Compound name
8-methylnonyl 9-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.37976 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.38704 237.4
[M+Na]+ 543.36898 240.8
[M-H]- 519.37248 226.4
[M+NH4]+ 538.41358 240.9
[M+K]+ 559.34292 241.4
[M+H-H2O]+ 503.37702 236.3
[M+HCOO]- 565.37796 242.3
[M+CH3COO]- 579.39361 244.2
[M+Na-2H]- 541.35443 222.9
[M]+ 520.37921 239.9
[M]- 520.38031 239.9
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.