CID 5319371

D8'-merulinic acid a

Structural Information

Molecular Formula
C24H38O4
SMILES
CCCCCCCC/C=C/CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
InChI
InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9+
InChIKey
IXDZSQUQSCLSSD-MDZDMXLPSA-N
Compound name
2-[(E)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.277 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.284276 202.0
[M+Na]+ 413.266218 204.4
[M-H]- 389.269724 199.6
[M+NH4]+ 408.310823 211.7
[M+K]+ 429.240158 197.9
[M+H-H2O]+ 373.274260 194.3
[M+HCOO]- 435.275201 217.1
[M+CH3COO]- 449.290851 218.9
[M+Na-2H]- 411.251666 197.5
[M]+ 390.27645142 206.4
[M]- 390.27754858 206.4
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

patents stripe