CID 6438485

Ficulinic acid b

Structural Information

Molecular Formula
C28H52O3
SMILES
CCCCCCC/C=C/C(=O)CCCCCCCCCC(CCCCCCC)C(=O)O
InChI
InChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+
InChIKey
LMKTZOYZOYTOMH-HIXSDJFHSA-N
Compound name
(E)-2-heptyl-12-oxohenicos-13-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.39163 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.39891 224.3
[M+Na]+ 459.38085 227.6
[M-H]- 435.38435 208.3
[M+NH4]+ 454.42545 221.1
[M+K]+ 475.35479 216.4
[M+H-H2O]+ 419.38889 216.1
[M+HCOO]- 481.38983 225.6
[M+CH3COO]- 495.40548 235.0
[M+Na-2H]- 457.36630 215.6
[M]+ 436.39108 220.2
[M]- 436.39218 220.2
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.