CID 15125876

20,14-retro-retinoic acid

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C)CC(=O)O)/C
InChI
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12H,2,7,10,13-14H2,1,3-5H3,(H,21,22)/b9-6+,12-11+,15-8+
InChIKey
MOVUUAMFNFXGHB-CISKFWAASA-N
Compound name
(4E,6E,8E)-7-methyl-3-methylidene-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.20892 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 174.1
[M+Na]+ 323.19814 178.2
[M-H]- 299.20164 175.1
[M+NH4]+ 318.24274 190.8
[M+K]+ 339.17208 173.1
[M+H-H2O]+ 283.20618 169.2
[M+HCOO]- 345.20712 189.2
[M+CH3COO]- 359.22277 204.9
[M+Na-2H]- 321.18359 170.7
[M]+ 300.20837 171.7
[M]- 300.20947 171.7
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

No patent data available for this compound.