CID 5280992

14'-apo-beta-carotenal

Structural Information

Molecular Formula
C22H30O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=O)/C)/C
InChI
InChI=1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+
InChIKey
NGISIFNAHMKVQR-SSRYJDFZSA-N
Compound name
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaenal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

68
Patents

310.22968 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.23696 177.6
[M+Na]+ 333.21890 182.0
[M-H]- 309.22240 179.7
[M+NH4]+ 328.26350 194.8
[M+K]+ 349.19284 175.6
[M+H-H2O]+ 293.22694 172.1
[M+HCOO]- 355.22788 194.5
[M+CH3COO]- 369.24353 208.4
[M+Na-2H]- 331.20435 174.8
[M]+ 310.22913 176.1
[M]- 310.23023 176.1
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.