CID 162702094

Schembl24210871

Structural Information

Molecular Formula
C19H28O4
SMILES
CC[C@H](C)/C=C(\C)/C=C/C(=O)CC1=C(C(C(C(C1)O)C)O)C=O
InChI
InChI=1S/C19H28O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,11-12,14,18-19,22-23H,5,9-10H2,1-4H3/b7-6+,13-8+/t12-,14?,18?,19?/m0/s1
InChIKey
DEMKVZWZHPSECV-HQHGKODGSA-N
Compound name
2-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-4,6-dihydroxy-5-methylcyclohexene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.19876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 177.5
[M+Na]+ 343.18798 181.8
[M-H]- 319.19148 177.5
[M+NH4]+ 338.23258 190.9
[M+K]+ 359.16192 177.7
[M+H-H2O]+ 303.19602 171.9
[M+HCOO]- 365.19696 191.4
[M+CH3COO]- 379.21261 208.3
[M+Na-2H]- 341.17343 171.5
[M]+ 320.19821 177.0
[M]- 320.19931 177.0
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

patents stripe