CID 5284513

Acitretin

Structural Information

Molecular Formula
C21H26O3
SMILES
CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)OC
InChI
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
InChIKey
IHUNBGSDBOWDMA-AQFIFDHZSA-N
Compound name
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1378
References

22837
Patents

326.1882 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 178.4
[M+Na]+ 349.17742 184.9
[M-H]- 325.18092 180.4
[M+NH4]+ 344.22202 192.7
[M+K]+ 365.15136 179.6
[M+H-H2O]+ 309.18546 172.4
[M+HCOO]- 371.18640 196.2
[M+CH3COO]- 385.20205 211.5
[M+Na-2H]- 347.16287 173.8
[M]+ 326.18765 181.1
[M]- 326.18875 181.1
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