PubChemLite - Gymnasterone d (C28H38O2)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC(=O)C2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C

InChI

InChI=1S/C28H38O2/c1-17(2)18(3)7-8-19(4)24-16-25(30)26-22-10-9-20-15-21(29)11-13-27(20,5)23(22)12-14-28(24,26)6/h7-10,15,17-19,23-24H,11-14,16H2,1-6H3/b8-7+/t18-,19+,23-,24+,27-,28+/m0/s1

InChIKey

GQXHQDCLIABAJK-FYQXRWMHSA-N

Compound name

(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,16,17-hexahydro-1H-cyclopenta[a]phenanthrene-3,15-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]+	407.29445	204.4
[M+Na]+	429.27639	208.7
[M-H]-	405.27989	208.3
[M+NH4]+	424.32099	223.8
[M+K]+	445.25033	202.1
[M+H-H2O]+	389.28443	197.9
[M+HCOO]-	451.28537	212.5
[M+CH3COO]-	465.30102	231.2
[M+Na-2H]-	427.26184	199.0
[M]+	406.28662	201.4
[M]-	406.28772	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.29445

204.4

[M+Na]+

429.27639

208.7

[M-H]-

405.27989

208.3

[M+NH4]+

424.32099

223.8

[M+K]+

445.25033

202.1

[M+H-H2O]+

389.28443

197.9

[M+HCOO]-

451.28537

212.5

[M+CH3COO]-

465.30102

231.2

[M+Na-2H]-

427.26184

199.0

[M]+

406.28662

201.4

[M]-

406.28772

201.4

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

Gymnasterone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe