Strophadogenin (C23H32O7)

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@]5([C@@]3(CC[C@@H](C5)O)C=O)O

InChI

InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19-,20+,21-,22-,23-/m0/s1

InChIKey

LKRKDJSHACERQF-IRGUHJFESA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3,5,14,16-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[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]+	421.222076	198.4
[M+Na]+	443.204018	204.1
[M-H]-	419.207524	201.6
[M+NH4]+	438.248623	218.5
[M+K]+	459.177958	199.2
[M+H-H2O]+	403.212060	194.8
[M+HCOO]-	465.213001	201.2
[M+CH3COO]-	479.228651	205.3
[M+Na-2H]-	441.189466	198.2
[M]+	420.21425142	192.9
[M]-	420.21534858	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.222076

198.4

[M+Na]+

443.204018

204.1

[M-H]-

419.207524

201.6

[M+NH4]+

438.248623

218.5

[M+K]+

459.177958

199.2

[M+H-H2O]+

403.212060

194.8

[M+HCOO]-

465.213001

201.2

[M+CH3COO]-

479.228651

205.3

[M+Na-2H]-

441.189466

198.2

[M]+

420.21425142

192.9

[M]-

420.21534858

192.9

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

Strophadogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe