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

85
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

literature stripe

Patent stripe

patents stripe