CID 16061327

11-cis- and 12s-trans-fixed retinal

Structural Information

Molecular Formula
C20H26O
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/2\C/C(=C\C=O)/C=C2)/C
InChI
InChI=1S/C20H26O/c1-15(18-9-8-17(14-18)11-13-21)7-10-19-16(2)6-5-12-20(19,3)4/h7-11,13H,5-6,12,14H2,1-4H3/b10-7+,17-11-,18-15-
InChIKey
PHPBVFJVLKEZBG-DTOWMSEUSA-N
Compound name
(2E)-2-[(4E)-4-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]cyclopent-2-en-1-ylidene]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.19836 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.20564 170.0
[M+Na]+ 305.18758 175.8
[M-H]- 281.19108 176.0
[M+NH4]+ 300.23218 190.0
[M+K]+ 321.16152 170.0
[M+H-H2O]+ 265.19562 164.2
[M+HCOO]- 327.19656 188.9
[M+CH3COO]- 341.21221 201.6
[M+Na-2H]- 303.17303 167.5
[M]+ 282.19781 166.9
[M]- 282.19891 166.9
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.