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
2
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 204.3
[M+Na]+ 491.15575 205.0
[M-H]- 467.15925 203.2
[M+NH4]+ 486.20035 207.3
[M+K]+ 507.12969 201.9
[M+H-H2O]+ 451.16379 199.8
[M+HCOO]- 513.16473 210.9
[M+CH3COO]- 527.18038 219.2
[M+Na-2H]- 489.14120 191.8
[M]+ 468.16598 205.6
[M]- 468.16708 205.6
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.