PubChemLite - Protopanaxadiol (C30H52O3)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(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

InChIKey

PYXFVCFISTUSOO-UHFFFAOYSA-N

Compound name

17-(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	213.7
[M+Na]+	483.38085	218.1
[M+NH4]+	478.42545	225.6
[M+K]+	499.35479	207.3
[M-H]-	459.38435	213.2
[M+Na-2H]-	481.36630	214.4
[M]+	460.39108	214.6
[M]-	460.39218	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

213.7

[M+Na]+

483.38085

218.1

[M+NH4]+

478.42545

225.6

[M+K]+

499.35479

207.3

[M-H]-

459.38435

213.2

[M+Na-2H]-

481.36630

214.4

[M]+

460.39108

214.6

[M]-

460.39218

214.6

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

Protopanaxadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe