CID 25229573

(3r)-3-hydroxyretinal

Structural Information

Molecular Formula
C20H28O2
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
InChI
InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1
InChIKey
QPRQNCDEPWLQRO-ZCEAMUHZSA-N
Compound name
(2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

300.20892 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 177.8
[M+Na]+ 323.19814 187.0
[M+NH4]+ 318.24274 184.4
[M+K]+ 339.17208 178.2
[M-H]- 299.20164 177.3
[M+Na-2H]- 321.18359 180.1
[M]+ 300.20837 178.7
[M]- 300.20947 178.7
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

patents stripe