CID 20064705

10,12-heptacosadiynoic acid

Structural Information

Molecular Formula
C27H46O2
SMILES
CCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C27H46O2/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/h2-14,19-26H2,1H3,(H,28,29)
InChIKey
DWPBEQMBEZDLDV-UHFFFAOYSA-N
Compound name
heptacosa-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

402.3498 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.357076 190.8
[M+Na]+ 425.339018 195.6
[M-H]- 401.342524 189.0
[M+NH4]+ 420.383623 198.1
[M+K]+ 441.312958 189.3
[M+H-H2O]+ 385.347060 176.1
[M+HCOO]- 447.348001 196.0
[M+CH3COO]- 461.363651 236.6
[M+Na-2H]- 423.324466 186.6
[M]+ 402.34925142 187.6
[M]- 402.35034858 187.6
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

patents stripe