CID 5312579

20z-heptacosenoic acid

Structural Information

Molecular Formula
C27H52O2
SMILES
CCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C27H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h7-8H,2-6,9-26H2,1H3,(H,28,29)/b8-7-
InChIKey
IBMXIRMZAXDICC-FPLPWBNLSA-N
Compound name
(Z)-heptacos-20-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.39673 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.40401 217.2
[M+Na]+ 431.38595 215.6
[M-H]- 407.38945 212.1
[M+NH4]+ 426.43055 215.3
[M+K]+ 447.35989 209.2
[M+H-H2O]+ 391.39399 209.0
[M+HCOO]- 453.39493 228.2
[M+CH3COO]- 467.41058 229.6
[M+Na-2H]- 429.37140 211.4
[M]+ 408.39618 225.3
[M]- 408.39728 225.3
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.