CID 25246119

Schembl13903782

Structural Information

Molecular Formula
C17H20O2
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=O)/C=C/C=C(\C)/C=O
InChI
InChI=1S/C17H20O2/c1-15(10-6-11-17(3)14-19)8-4-5-9-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-9+,17-11+
InChIKey
OATKIQKYFYPALV-LIIBWLHSSA-N
Compound name
(2E,4E,6E,8E,10E,12E)-2,6,11-trimethyltetradeca-2,4,6,8,10,12-hexaenedial
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

256.14633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.15361 163.0
[M+Na]+ 279.13555 168.0
[M-H]- 255.13905 162.2
[M+NH4]+ 274.18015 180.1
[M+K]+ 295.10949 162.4
[M+H-H2O]+ 239.14359 157.7
[M+HCOO]- 301.14453 182.6
[M+CH3COO]- 315.16018 195.7
[M+Na-2H]- 277.12100 161.1
[M]+ 256.14578 163.5
[M]- 256.14688 163.5
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