CID 10422241

(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trienoic acid

Structural Information

Molecular Formula
C16H26O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC(=O)O)/C)/C)C
InChI
InChI=1S/C16H26O2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,17,18)/b14-9+,15-11+
InChIKey
FCINNSNPGOGNMQ-YFVJMOTDSA-N
Compound name
(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

250.19328 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 166.4
[M+Na]+ 273.182498 169.7
[M-H]- 249.186004 164.0
[M+NH4]+ 268.227103 182.9
[M+K]+ 289.156438 166.3
[M+H-H2O]+ 233.190540 161.0
[M+HCOO]- 295.191481 182.8
[M+CH3COO]- 309.207131 196.4
[M+Na-2H]- 271.167946 162.8
[M]+ 250.19273142 166.8
[M]- 250.19382858 166.8
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