PubChemLite - Hellebrigenol (C24H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

InChIKey

ABVKNZHLRVHZSO-XHCIOXAKSA-N

Compound name

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-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]+	419.24281	200.4
[M+Na]+	441.22475	205.9
[M-H]-	417.22825	203.5
[M+NH4]+	436.26935	218.8
[M+K]+	457.19869	201.1
[M+H-H2O]+	401.23279	193.6
[M+HCOO]-	463.23373	203.3
[M+CH3COO]-	477.24938	206.9
[M+Na-2H]-	439.21020	202.5
[M]+	418.23498	194.4
[M]-	418.23608	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.24281

200.4

[M+Na]+

441.22475

205.9

[M-H]-

417.22825

203.5

[M+NH4]+

436.26935

218.8

[M+K]+

457.19869

201.1

[M+H-H2O]+

401.23279

193.6

[M+HCOO]-

463.23373

203.3

[M+CH3COO]-

477.24938

206.9

[M+Na-2H]-

439.21020

202.5

[M]+

418.23498

194.4

[M]-

418.23608

194.4

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

Hellebrigenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe