229019-44-7 (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)C(=O)O

InChI

InChI=1S/C21H28O4/c1-11-8-13-14-4-5-15(19(24)25)21(14,3)10-17(23)18(13)20(2)7-6-12(22)9-16(11)20/h6-7,9,11,13-15,17-18,23H,4-5,8,10H2,1-3H3,(H,24,25)/t11-,13-,14-,15+,17-,18+,20-,21-/m0/s1

InChIKey

GZBRKPUEHFORFL-RSORPYMOSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	345.206036	182.5
[M+Na]+	367.187978	189.1
[M-H]-	343.191484	185.0
[M+NH4]+	362.232583	203.6
[M+K]+	383.161918	183.6
[M+H-H2O]+	327.196020	177.7
[M+HCOO]-	389.196961	190.8
[M+CH3COO]-	403.212611	212.0
[M+Na-2H]-	365.173426	181.6
[M]+	344.19821142	178.1
[M]-	344.19930858	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.206036

182.5

[M+Na]+

367.187978

189.1

[M-H]-

343.191484

185.0

[M+NH4]+

362.232583

203.6

[M+K]+

383.161918

183.6

[M+H-H2O]+

327.196020

177.7

[M+HCOO]-

389.196961

190.8

[M+CH3COO]-

403.212611

212.0

[M+Na-2H]-

365.173426

181.6

[M]+

344.19821142

178.1

[M]-

344.19930858

178.1

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

229019-44-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe