PubChemLite - (2s,3r,5s,9r,10r,13s,14r)-2,3,5,14-tetrahydroxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1h-cyclopenta[a]phenanthrene-6,17-dione (C19H26O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CCC2=O)O

InChI

InChI=1S/C19H26O6/c1-16-5-3-10-11(18(16,24)6-4-14(16)22)7-15(23)19(25)9-13(21)12(20)8-17(10,19)2/h7,10,12-13,20-21,24-25H,3-6,8-9H2,1-2H3/t10-,12-,13+,16+,17+,18+,19+/m0/s1

InChIKey

OEJRYBSXPXGVNX-LWZFRQFWSA-N

Compound name

(2S,3R,5S,9R,10R,13S,14R)-2,3,5,14-tetrahydroxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-6,17-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]+	351.18022	181.0
[M+Na]+	373.16216	189.4
[M-H]-	349.16566	181.4
[M+NH4]+	368.20676	204.3
[M+K]+	389.13610	183.8
[M+H-H2O]+	333.17020	177.8
[M+HCOO]-	395.17114	186.7
[M+CH3COO]-	409.18679	205.9
[M+Na-2H]-	371.14761	184.2
[M]+	350.17239	176.5
[M]-	350.17349	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.18022

181.0

[M+Na]+

373.16216

189.4

[M-H]-

349.16566

181.4

[M+NH4]+

368.20676

204.3

[M+K]+

389.13610

183.8

[M+H-H2O]+

333.17020

177.8

[M+HCOO]-

395.17114

186.7

[M+CH3COO]-

409.18679

205.9

[M+Na-2H]-

371.14761

184.2

[M]+

350.17239

176.5

[M]-

350.17349

176.5

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

(2s,3r,5s,9r,10r,13s,14r)-2,3,5,14-tetrahydroxy-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1h-cyclopenta[a]phenanthrene-6,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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