PubChemLite - 116-59-6 (C21H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

InChIKey

XBIDABJJGYNJTK-GNIMZFFESA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[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	187.6
[M+Na]+	385.19854	193.0
[M-H]-	361.20204	188.1
[M+NH4]+	380.24314	208.7
[M+K]+	401.17248	187.5
[M+H-H2O]+	345.20658	183.2
[M+HCOO]-	407.20752	192.9
[M+CH3COO]-	421.22317	211.0
[M+Na-2H]-	383.18399	187.5
[M]+	362.20877	181.8
[M]-	362.20987	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

187.6

[M+Na]+

385.19854

193.0

[M-H]-

361.20204

188.1

[M+NH4]+

380.24314

208.7

[M+K]+

401.17248

187.5

[M+H-H2O]+

345.20658

183.2

[M+HCOO]-

407.20752

192.9

[M+CH3COO]-

421.22317

211.0

[M+Na-2H]-

383.18399

187.5

[M]+

362.20877

181.8

[M]-

362.20987

181.8

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

116-59-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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