PubChemLite - Isotretinoin anisatil (C29H36O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)OCC(=O)C2=CC=C(C=C2)OC)/C)/C

InChI

InChI=1S/C29H36O4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-28(31)33-20-27(30)24-13-15-25(32-6)16-14-24/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3/b10-7+,17-12+,21-9+,22-19-

InChIKey

YDBCQZCJDPGBBE-BVYOMHTDSA-N

Compound name

[2-(4-methoxyphenyl)-2-oxoethyl] (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.26863	211.7
[M+Na]+	471.25057	214.3
[M-H]-	447.25407	216.4
[M+NH4]+	466.29517	222.5
[M+K]+	487.22451	209.0
[M+H-H2O]+	431.25861	203.9
[M+HCOO]-	493.25955	226.2
[M+CH3COO]-	507.27520	234.0
[M+Na-2H]-	469.23602	205.0
[M]+	448.26080	213.5
[M]-	448.26190	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.26863

211.7

[M+Na]+

471.25057

214.3

[M-H]-

447.25407

216.4

[M+NH4]+

466.29517

222.5

[M+K]+

487.22451

209.0

[M+H-H2O]+

431.25861

203.9

[M+HCOO]-

493.25955

226.2

[M+CH3COO]-

507.27520

234.0

[M+Na-2H]-

469.23602

205.0

[M]+

448.26080

213.5

[M]-

448.26190

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isotretinoin anisatil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe