Strophanthidin (C23H32O6)

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

InChI

InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1

InChIKey

ODJLBQGVINUMMR-HZXDTFASSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-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]+	405.227156	196.3
[M+Na]+	427.209098	201.8
[M-H]-	403.212604	200.5
[M+NH4]+	422.253703	217.5
[M+K]+	443.183038	196.6
[M+H-H2O]+	387.217140	191.7
[M+HCOO]-	449.218081	200.6
[M+CH3COO]-	463.233731	203.6
[M+Na-2H]-	425.194546	196.1
[M]+	404.21933142	190.2
[M]-	404.22042858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.227156

196.3

[M+Na]+

427.209098

201.8

[M-H]-

403.212604

200.5

[M+NH4]+

422.253703

217.5

[M+K]+

443.183038

196.6

[M+H-H2O]+

387.217140

191.7

[M+HCOO]-

449.218081

200.6

[M+CH3COO]-

463.233731

203.6

[M+Na-2H]-

425.194546

196.1

[M]+

404.21933142

190.2

[M]-

404.22042858

190.2

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

Strophanthidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe