CID 5282375

Etretinate

Structural Information

Molecular Formula
C23H30O3
SMILES
CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C(=C(C=C1C)OC)C)C
InChI
InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
InChIKey
HQMNCQVAMBCHCO-DJRRULDNSA-N
Compound name
ethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1410
References

12818
Patents

354.21948 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.22676 186.9
[M+Na]+ 377.20870 193.1
[M-H]- 353.21220 190.0
[M+NH4]+ 372.25330 200.9
[M+K]+ 393.18264 188.1
[M+H-H2O]+ 337.21674 180.2
[M+HCOO]- 399.21768 205.6
[M+CH3COO]- 413.23333 219.2
[M+Na-2H]- 375.19415 181.8
[M]+ 354.21893 192.2
[M]- 354.22003 192.2
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