CID 5282768

Cis-11-eicosenoic acid

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChIKey
BITHHVVYSMSWAG-KTKRTIGZSA-N
Compound name
(Z)-icos-11-enoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

89
References

20710
Patents

310.28717 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 186.8
[M+Na]+ 333.27639 188.2
[M-H]- 309.27989 183.1
[M+NH4]+ 328.32099 200.9
[M+K]+ 349.25033 183.5
[M+H-H2O]+ 293.28443 179.9
[M+HCOO]- 355.28537 204.3
[M+CH3COO]- 369.30102 209.0
[M+Na-2H]- 331.26184 184.6
[M]+ 310.28662 192.2
[M]- 310.28772 192.2
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