CID 71341337

10,12-dichloro-9,13-dihydroxyoctadecanoic acid

Structural Information

Molecular Formula
C18H34Cl2O4
SMILES
CCCCCC(C(CC(C(CCCCCCCC(=O)O)O)Cl)Cl)O
InChI
InChI=1S/C18H34Cl2O4/c1-2-3-7-10-16(21)14(19)13-15(20)17(22)11-8-5-4-6-9-12-18(23)24/h14-17,21-22H,2-13H2,1H3,(H,23,24)
InChIKey
QHWIFZLMXAUIIB-UHFFFAOYSA-N
Compound name
10,12-dichloro-9,13-dihydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1834 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19068 191.5
[M+Na]+ 407.17262 193.0
[M-H]- 383.17612 185.7
[M+NH4]+ 402.21722 202.6
[M+K]+ 423.14656 187.2
[M+H-H2O]+ 367.18066 188.0
[M+HCOO]- 429.18160 194.4
[M+CH3COO]- 443.19725 214.4
[M+Na-2H]- 405.15807 184.4
[M]+ 384.18285 196.7
[M]- 384.18395 196.7
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.