PubChemLite - (20s)-protopanaxadiol (C30H52O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C

InChI

InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1

InChIKey

PYXFVCFISTUSOO-HKUCOEKDSA-N

Compound name

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-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]+	461.39891	218.4
[M+Na]+	483.38085	221.5
[M-H]-	459.38435	217.4
[M+NH4]+	478.42545	238.1
[M+K]+	499.35479	214.8
[M+H-H2O]+	443.38889	214.9
[M+HCOO]-	505.38983	217.0
[M+CH3COO]-	519.40548	234.5
[M+Na-2H]-	481.36630	215.0
[M]+	460.39108	212.2
[M]-	460.39218	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

218.4

[M+Na]+

483.38085

221.5

[M-H]-

459.38435

217.4

[M+NH4]+

478.42545

238.1

[M+K]+

499.35479

214.8

[M+H-H2O]+

443.38889

214.9

[M+HCOO]-

505.38983

217.0

[M+CH3COO]-

519.40548

234.5

[M+Na-2H]-

481.36630

215.0

[M]+

460.39108

212.2

[M]-

460.39218

212.2

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

(20s)-protopanaxadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe