PubChemLite - 13951-70-7 (C21H28O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1

InChIKey

SEKYBDYVXDAYPY-ILNISADRSA-N

Compound name

(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-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]+	377.19588	186.6
[M+Na]+	399.17782	193.2
[M+NH4]+	394.22242	196.7
[M+K]+	415.15176	185.7
[M-H]-	375.18132	185.4
[M+Na-2H]-	397.16327	187.4
[M]+	376.18805	187.2
[M]-	376.18915	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.19588

186.6

[M+Na]+

399.17782

193.2

[M+NH4]+

394.22242

196.7

[M+K]+

415.15176

185.7

[M-H]-

375.18132

185.4

[M+Na-2H]-

397.16327

187.4

[M]+

376.18805

187.2

[M]-

376.18915

187.2

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

13951-70-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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