CID 52921857

17:4(2e,4e,9e,11e)(7me[r],10me,13me[s])

Structural Information

Molecular Formula
C20H32O2
SMILES
CCCC[C@H](C)/C=C/C(=C/C[C@H](C)C/C=C/C=C/C(=O)O)/C
InChI
InChI=1S/C20H32O2/c1-5-6-10-17(2)13-15-19(4)16-14-18(3)11-8-7-9-12-20(21)22/h7-9,12-13,15-18H,5-6,10-11,14H2,1-4H3,(H,21,22)/b8-7+,12-9+,15-13+,19-16+/t17-,18+/m0/s1
InChIKey
JTDJCVRRVWWYRM-WKXRJPBKSA-N
Compound name
(2E,4E,7R,9E,11E,13S)-7,10,13-trimethylheptadeca-2,4,9,11-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 183.0
[M+Na]+ 327.22945 185.0
[M-H]- 303.23295 179.9
[M+NH4]+ 322.27405 197.3
[M+K]+ 343.20339 180.0
[M+H-H2O]+ 287.23749 177.1
[M+HCOO]- 349.23843 198.3
[M+CH3COO]- 363.25408 206.8
[M+Na-2H]- 325.21490 177.3
[M]+ 304.23968 184.2
[M]- 304.24078 184.2
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.