CID 71437477

Qrpptxravgjjpw-uhfffaoysa-n

Structural Information

Molecular Formula
C22H42O6S
SMILES
CCCCCCCCC=CCCCCCCC(C(=O)OCCCC)OS(=O)(=O)O
InChI
InChI=1S/C22H42O6S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(28-29(24,25)26)22(23)27-20-6-4-2/h12-13,21H,3-11,14-20H2,1-2H3,(H,24,25,26)
InChIKey
QRPPTXRAVGJJPW-UHFFFAOYSA-N
Compound name
butyl 2-sulfooxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.2702 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.277476 210.3
[M+Na]+ 457.259418 210.5
[M-H]- 433.262924 203.9
[M+NH4]+ 452.304023 215.9
[M+K]+ 473.233358 206.3
[M+H-H2O]+ 417.267460 202.7
[M+HCOO]- 479.268401 223.9
[M+CH3COO]- 493.284051 224.9
[M+Na-2H]- 455.244866 205.2
[M]+ 434.26965142 216.1
[M]- 434.27074858 216.1
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.