CID 6436461

18366-27-3

Structural Information

Molecular Formula
C22H44O5S
SMILES
CCCCCCCC/C=C\CCCCCCCCOCC(CC)OS(=O)(=O)O
InChI
InChI=1S/C22H44O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-22(4-2)27-28(23,24)25/h11-12,22H,3-10,13-21H2,1-2H3,(H,23,24,25)/b12-11-
InChIKey
CXECSFAECLYBNS-QXMHVHEDSA-N
Compound name
1-[(Z)-octadec-9-enoxy]butan-2-yl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.29095 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.29823 208.5
[M+Na]+ 443.28017 208.9
[M-H]- 419.28367 204.5
[M+NH4]+ 438.32477 212.6
[M+K]+ 459.25411 204.1
[M+H-H2O]+ 403.28821 200.9
[M+HCOO]- 465.28915 224.7
[M+CH3COO]- 479.30480 223.7
[M+Na-2H]- 441.26562 204.2
[M]+ 420.29040 219.8
[M]- 420.29150 219.8
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.