CID 46862737

(e)-17-methyloctadec-9-en-5,7-diynoic acid

Structural Information

Molecular Formula
C19H28O2
SMILES
CC(C)CCCCCC/C=C/C#CC#CCCCC(=O)O
InChI
InChI=1S/C19H28O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h3-4,18H,6,8,10,12-17H2,1-2H3,(H,20,21)/b4-3+
InChIKey
HZVYPEZYCVDZGG-ONEGZZNKSA-N
Compound name
(E)-17-methyloctadec-9-en-5,7-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.20892 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21620 173.7
[M+Na]+ 311.19814 180.6
[M-H]- 287.20164 172.9
[M+NH4]+ 306.24274 183.9
[M+K]+ 327.17208 175.6
[M+H-H2O]+ 271.20618 159.8
[M+HCOO]- 333.20712 179.9
[M+CH3COO]- 347.22277 221.1
[M+Na-2H]- 309.18359 170.7
[M]+ 288.20837 167.5
[M]- 288.20947 167.5
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.