PubChemLite - 68-54-2 (C21H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

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/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1

InChIKey

YCLWEYIBFOLMEM-FNLRALKVSA-N

Compound name

(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

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	187.3
[M+Na]+	385.19854	193.2
[M+NH4]+	380.24314	198.3
[M+K]+	401.17248	184.7
[M-H]-	361.20204	186.8
[M+Na-2H]-	383.18399	187.8
[M]+	362.20877	188.0
[M]-	362.20987	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

187.3

[M+Na]+

385.19854

193.2

[M+NH4]+

380.24314

198.3

[M+K]+

401.17248

184.7

[M-H]-

361.20204

186.8

[M+Na-2H]-

383.18399

187.8

[M]+

362.20877

188.0

[M]-

362.20987

188.0

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

68-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe