PubChemLite - 51259-83-7 (C21H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=CCO)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C21H28O3/c1-20-9-7-15(23)11-14(20)3-5-16-17-6-4-13(8-10-22)21(17,2)12-18(24)19(16)20/h7-9,11,16-19,22,24H,3-6,10,12H2,1-2H3/t16-,17-,18-,19+,20-,21+/m0/s1

InChIKey

FIMYJWIQTVIDQB-LEZSPFLNSA-N

Compound name

(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-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]+	329.21114	180.9
[M+Na]+	351.19308	187.4
[M-H]-	327.19658	183.2
[M+NH4]+	346.23768	202.6
[M+K]+	367.16702	180.3
[M+H-H2O]+	311.20112	175.3
[M+HCOO]-	373.20206	190.2
[M+CH3COO]-	387.21771	189.7
[M+Na-2H]-	349.17853	181.2
[M]+	328.20331	175.1
[M]-	328.20441	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

180.9

[M+Na]+

351.19308

187.4

[M-H]-

327.19658

183.2

[M+NH4]+

346.23768

202.6

[M+K]+

367.16702

180.3

[M+H-H2O]+

311.20112

175.3

[M+HCOO]-

373.20206

190.2

[M+CH3COO]-

387.21771

189.7

[M+Na-2H]-

349.17853

181.2

[M]+

328.20331

175.1

[M]-

328.20441

175.1

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

51259-83-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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