PubChemLite - 52628-64-5 (C23H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h6,8,10,16-18,20,24,27H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1

InChIKey

YCEQGEMYOUCHON-JZYPGELDSA-N

Compound name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	403.21150	195.1
[M+Na]+	425.19344	200.7
[M-H]-	401.19694	197.0
[M+NH4]+	420.23804	215.1
[M+K]+	441.16738	196.5
[M+H-H2O]+	385.20148	190.4
[M+HCOO]-	447.20242	202.0
[M+CH3COO]-	461.21807	220.4
[M+Na-2H]-	423.17889	194.8
[M]+	402.20367	193.2
[M]-	402.20477	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

195.1

[M+Na]+

425.19344

200.7

[M-H]-

401.19694

197.0

[M+NH4]+

420.23804

215.1

[M+K]+

441.16738

196.5

[M+H-H2O]+

385.20148

190.4

[M+HCOO]-

447.20242

202.0

[M+CH3COO]-

461.21807

220.4

[M+Na-2H]-

423.17889

194.8

[M]+

402.20367

193.2

[M]-

402.20477

193.2

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

52628-64-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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