CID 24800195

Gallicynoic acid f

Structural Information

Molecular Formula
C18H32O6
SMILES
CCCCC(C#CC(C(C(CCCCCCCC(=O)O)O)O)O)O
InChI
InChI=1S/C18H32O6/c1-2-3-9-14(19)12-13-16(21)18(24)15(20)10-7-5-4-6-8-11-17(22)23/h14-16,18-21,24H,2-11H2,1H3,(H,22,23)
InChIKey
DTCUTCQYZMBUDK-UHFFFAOYSA-N
Compound name
9,10,11,14-tetrahydroxyoctadec-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.21988 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22716 186.3
[M+Na]+ 367.20910 188.2
[M-H]- 343.21260 178.1
[M+NH4]+ 362.25370 194.6
[M+K]+ 383.18304 185.6
[M+H-H2O]+ 327.21714 174.6
[M+HCOO]- 389.21808 191.3
[M+CH3COO]- 403.23373 209.2
[M+Na-2H]- 365.19455 178.8
[M]+ 344.21933 181.1
[M]- 344.22043 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.