CID 131839800

Amphimic acid c

Structural Information

Molecular Formula
C27H48O2
SMILES
CCCCCCCCCCCCCCC[C@H]\1C/C1=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-25-24-26(25)22-19-16-13-14-17-20-23-27(28)29/h13-14,22,25H,2-12,15-21,23-24H2,1H3,(H,28,29)/b14-13-,26-22+/t25-/m0/s1
InChIKey
PLUYRZCFIFXPDL-SHUBPKEUSA-N
Compound name
(Z,9E)-9-[(2S)-2-pentadecylcyclopropylidene]non-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.36542 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.37270 206.3
[M+Na]+ 427.35464 208.2
[M-H]- 403.35814 206.4
[M+NH4]+ 422.39924 212.5
[M+K]+ 443.32858 200.1
[M+H-H2O]+ 387.36268 198.0
[M+HCOO]- 449.36362 222.5
[M+CH3COO]- 463.37927 228.9
[M+Na-2H]- 425.34009 201.4
[M]+ 404.36487 215.0
[M]- 404.36597 215.0
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.