PubChemLite - Coroglaucigenin (C23H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1

InChIKey

CDMVQQAHEQVSMF-AULARHRYSA-N

Compound name

3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	391.24791	194.0
[M+Na]+	413.22985	199.6
[M+NH4]+	408.27445	205.6
[M+K]+	429.20379	192.8
[M-H]-	389.23335	196.6
[M+Na-2H]-	411.21530	194.5
[M]+	390.24008	195.6
[M]-	390.24118	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.24791

194.0

[M+Na]+

413.22985

199.6

[M+NH4]+

408.27445

205.6

[M+K]+

429.20379

192.8

[M-H]-

389.23335

196.6

[M+Na-2H]-

411.21530

194.5

[M]+

390.24008

195.6

[M]-

390.24118

195.6

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

Coroglaucigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe