PubChemLite - Hellebrigenin (C24H32O6)

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)C=O)O

InChI

InChI=1S/C24H32O6/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/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

InChIKey

TVKPTWJPKVSGJB-XHCIOXAKSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-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]+	417.22716	198.7
[M+Na]+	439.20910	204.8
[M-H]-	415.21260	203.1
[M+NH4]+	434.25370	217.7
[M+K]+	455.18304	200.1
[M+H-H2O]+	399.21714	191.4
[M+HCOO]-	461.21808	203.2
[M+CH3COO]-	475.23373	205.8
[M+Na-2H]-	437.19455	201.1
[M]+	416.21933	193.5
[M]-	416.22043	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.22716

198.7

[M+Na]+

439.20910

204.8

[M-H]-

415.21260

203.1

[M+NH4]+

434.25370

217.7

[M+K]+

455.18304

200.1

[M+H-H2O]+

399.21714

191.4

[M+HCOO]-

461.21808

203.2

[M+CH3COO]-

475.23373

205.8

[M+Na-2H]-

437.19455

201.1

[M]+

416.21933

193.5

[M]-

416.22043

193.5

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

Hellebrigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe