PubChemLite - Scillirosidin (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O

InChI

InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1

InChIKey

SOJXCEWHLPYBAF-KDVWZPTCSA-N

Compound name

[(3S,6R,8S,9R,10R,13R,14R,17R)-3,8,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

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]+	459.23772	207.4
[M+Na]+	481.21966	213.8
[M-H]-	457.22316	212.1
[M+NH4]+	476.26426	224.9
[M+K]+	497.19360	210.5
[M+H-H2O]+	441.22770	200.7
[M+HCOO]-	503.22864	211.7
[M+CH3COO]-	517.24429	214.3
[M+Na-2H]-	479.20511	208.9
[M]+	458.22989	205.6
[M]-	458.23099	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

207.4

[M+Na]+

481.21966

213.8

[M-H]-

457.22316

212.1

[M+NH4]+

476.26426

224.9

[M+K]+

497.19360

210.5

[M+H-H2O]+

441.22770

200.7

[M+HCOO]-

503.22864

211.7

[M+CH3COO]-

517.24429

214.3

[M+Na-2H]-

479.20511

208.9

[M]+

458.22989

205.6

[M]-

458.23099

205.6

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

Scillirosidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe