Hellebrigenin-3-acetate (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O

InChI

InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20?,21?,23+,24-,25-,26-/m0/s1

InChIKey

VIOBLZMEZRNYRR-PTGWYJJLSA-N

Compound name

[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	459.237716	207.2
[M+Na]+	481.219658	212.5
[M-H]-	457.223164	212.4
[M+NH4]+	476.264263	224.9
[M+K]+	497.193598	209.2
[M+H-H2O]+	441.227700	199.9
[M+HCOO]-	503.228641	211.8
[M+CH3COO]-	517.244291	213.9
[M+Na-2H]-	479.205106	208.6
[M]+	458.22989142	204.4
[M]-	458.23098858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.237716

207.2

[M+Na]+

481.219658

212.5

[M-H]-

457.223164

212.4

[M+NH4]+

476.264263

224.9

[M+K]+

497.193598

209.2

[M+H-H2O]+

441.227700

199.9

[M+HCOO]-

503.228641

211.8

[M+CH3COO]-

517.244291

213.9

[M+Na-2H]-

479.205106

208.6

[M]+

458.22989142

204.4

[M]-

458.23098858

204.4

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

Hellebrigenin-3-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe