CID 89296260

Schembl14296529

Structural Information

Molecular Formula
C20H32O2
SMILES
C/C(=C/CC/C(=C\CCC(=O)C)/C)/CC/C=C(/C)\CCC=O
InChI
InChI=1S/C20H32O2/c1-17(10-6-12-19(3)14-8-16-21)9-5-11-18(2)13-7-15-20(4)22/h9,12-13,16H,5-8,10-11,14-15H2,1-4H3/b17-9-,18-13-,19-12-
InChIKey
VEMIDANMYLCLBB-OTKPYNIXSA-N
Compound name
(4Z,8Z,12Z)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

304.24023 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 182.1
[M+Na]+ 327.22945 188.8
[M+NH4]+ 322.27405 186.2
[M+K]+ 343.20339 182.4
[M-H]- 303.23295 179.0
[M+Na-2H]- 325.21490 180.7
[M]+ 304.23968 181.6
[M]- 304.24078 181.6
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