PubChemLite - Glaucorigenin (C23H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O

InChI

InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)10-18(26)20(21)13-8-19(27)29-11-13/h8,12,14-18,20,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16+,17-,18+,20+,21-,22-,23+/m1/s1

InChIKey

IMQSXGFUSQSPIM-IMLMFIFQSA-N

Compound name

(3S,5R,8R,9S,10R,13R,14S,16S,17R)-3,14,16-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

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]+	405.22716	196.0
[M+Na]+	427.20910	201.0
[M-H]-	403.21260	200.3
[M+NH4]+	422.25370	215.6
[M+K]+	443.18304	195.9
[M+H-H2O]+	387.21714	191.8
[M+HCOO]-	449.21808	200.3
[M+CH3COO]-	463.23373	203.2
[M+Na-2H]-	425.19455	194.1
[M]+	404.21933	189.7
[M]-	404.22043	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.22716

196.0

[M+Na]+

427.20910

201.0

[M-H]-

403.21260

200.3

[M+NH4]+

422.25370

215.6

[M+K]+

443.18304

195.9

[M+H-H2O]+

387.21714

191.8

[M+HCOO]-

449.21808

200.3

[M+CH3COO]-

463.23373

203.2

[M+Na-2H]-

425.19455

194.1

[M]+

404.21933

189.7

[M]-

404.22043

189.7

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

Glaucorigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe