CID 10645729

Amphimic acid a

Structural Information

Molecular Formula
C28H50O2
SMILES
CCCCCCCCCCCCCCCC[C@H]\1C/C1=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C28H50O2/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/h14-15,23,26H,2-13,16-22,24-25H2,1H3,(H,29,30)/b15-14-,27-23+/t26-/m0/s1
InChIKey
GNTJEDVVFIJAMK-TXVUYSAVSA-N
Compound name
(Z,9E)-9-[(2S)-2-hexadecylcyclopropylidene]non-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.38107 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.38835 210.2
[M+Na]+ 441.37029 211.7
[M-H]- 417.37379 210.1
[M+NH4]+ 436.41489 215.9
[M+K]+ 457.34423 203.4
[M+H-H2O]+ 401.37833 201.8
[M+HCOO]- 463.37927 226.1
[M+CH3COO]- 477.39492 231.7
[M+Na-2H]- 439.35574 204.8
[M]+ 418.38052 219.3
[M]- 418.38162 219.3
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.