PubChemLite - 15847-24-2 (C21H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

LCOVYWIXMAJCDS-LCGKLAOVSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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]+	363.21660	188.2
[M+Na]+	385.19854	194.0
[M-H]-	361.20204	187.9
[M+NH4]+	380.24314	208.9
[M+K]+	401.17248	188.3
[M+H-H2O]+	345.20658	184.1
[M+HCOO]-	407.20752	193.4
[M+CH3COO]-	421.22317	209.2
[M+Na-2H]-	383.18399	188.8
[M]+	362.20877	182.9
[M]-	362.20987	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

188.2

[M+Na]+

385.19854

194.0

[M-H]-

361.20204

187.9

[M+NH4]+

380.24314

208.9

[M+K]+

401.17248

188.3

[M+H-H2O]+

345.20658

184.1

[M+HCOO]-

407.20752

193.4

[M+CH3COO]-

421.22317

209.2

[M+Na-2H]-

383.18399

188.8

[M]+

362.20877

182.9

[M]-

362.20987

182.9

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

15847-24-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe