PubChemLite - 302-97-6 (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C20H28O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h11,14-17H,3-10H2,1-2H3,(H,22,23)/t14-,15-,16-,17+,19-,20-/m0/s1

InChIKey

YQACAXHKQZCEOI-UDCWSGSHSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid

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]+	317.21114	178.5
[M+Na]+	339.19308	186.8
[M+NH4]+	334.23768	190.2
[M+K]+	355.16702	178.2
[M-H]-	315.19658	180.1
[M+Na-2H]-	337.17853	180.0
[M]+	316.20331	180.1
[M]-	316.20441	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

178.5

[M+Na]+

339.19308

186.8

[M+NH4]+

334.23768

190.2

[M+K]+

355.16702

178.2

[M-H]-

315.19658

180.1

[M+Na-2H]-

337.17853

180.0

[M]+

316.20331

180.1

[M]-

316.20441

180.1

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

302-97-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe