CID 131839801

Amphimic acid b

Structural Information

Molecular Formula
C28H48O2
SMILES
CCCCCC/C=C\CCCCCCCC[C@H]\1C/C1=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-22-26-25-27(26)23-20-17-14-15-18-21-24-28(29)30/h7-8,14-15,23,26H,2-6,9-13,16-22,24-25H2,1H3,(H,29,30)/b8-7-,15-14-,27-23+/t26-/m0/s1
InChIKey
PPYYHEIKKRPVLF-DJRYAZFMSA-N
Compound name
(Z,9E)-9-[(2S)-2-[(Z)-hexadec-9-enyl]cyclopropylidene]non-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.36542 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.37270 209.2
[M+Na]+ 439.35464 211.1
[M-H]- 415.35814 209.2
[M+NH4]+ 434.39924 215.0
[M+K]+ 455.32858 202.2
[M+H-H2O]+ 399.36268 200.9
[M+HCOO]- 461.36362 225.3
[M+CH3COO]- 475.37927 230.4
[M+Na-2H]- 437.34009 203.9
[M]+ 416.36487 217.6
[M]- 416.36597 217.6
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.