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

0
Patents

390.277 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 202.0
[M+Na]+ 413.26622 204.4
[M-H]- 389.26972 199.6
[M+NH4]+ 408.31082 211.7
[M+K]+ 429.24016 197.9
[M+H-H2O]+ 373.27426 194.3
[M+HCOO]- 435.27520 217.1
[M+CH3COO]- 449.29085 218.9
[M+Na-2H]- 411.25167 197.5
[M]+ 390.27645 206.4
[M]- 390.27755 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

No patent data available for this compound.