CID 165362790

Dtxsid001021302

Structural Information

Molecular Formula
C19H32O11S
SMILES
C(CCCC=CCC(CC(=O)OCCO)(C(=O)OCCO)S(=O)(=O)O)CCCC(=O)O
InChI
InChI=1S/C19H32O11S/c20-11-13-29-17(24)15-19(31(26,27)28,18(25)30-14-12-21)10-8-6-4-2-1-3-5-7-9-16(22)23/h6,8,20-21H,1-5,7,9-15H2,(H,22,23)(H,26,27,28)
InChIKey
BQNSCJGITMHTQU-UHFFFAOYSA-N
Compound name
14-(2-hydroxyethoxy)-12-(2-hydroxyethoxycarbonyl)-14-oxo-12-sulfotetradec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.16653 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.17381 203.4
[M+Na]+ 491.15575 208.5
[M+NH4]+ 486.20035 207.9
[M+K]+ 507.12969 203.0
[M-H]- 467.15925 201.8
[M+Na-2H]- 489.14120 210.3
[M]+ 468.16598 203.8
[M]- 468.16708 203.8
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.