Panaxadiol (C30H52O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C

InChI

InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

InChIKey

PVLHOJXLNBFHDX-XHJPDDKBSA-N

Compound name

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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]+	461.398906	210.9
[M+Na]+	483.380848	216.2
[M-H]-	459.384354	215.2
[M+NH4]+	478.425453	233.2
[M+K]+	499.354788	211.0
[M+H-H2O]+	443.388890	203.5
[M+HCOO]-	505.389831	209.7
[M+CH3COO]-	519.405481	216.6
[M+Na-2H]-	481.366296	208.5
[M]+	460.39108142	203.9
[M]-	460.39217858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.398906

210.9

[M+Na]+

483.380848

216.2

[M-H]-

459.384354

215.2

[M+NH4]+

478.425453

233.2

[M+K]+

499.354788

211.0

[M+H-H2O]+

443.388890

203.5

[M+HCOO]-

505.389831

209.7

[M+CH3COO]-

519.405481

216.6

[M+Na-2H]-

481.366296

208.5

[M]+

460.39108142

203.9

[M]-

460.39217858

203.9

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

Panaxadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe