Ruizgenin (C27H44O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1

InChI

InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3

InChIKey

PZNPHSFXILSZTM-UHFFFAOYSA-N

Compound name

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-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]+	433.331246	208.3
[M+Na]+	455.313188	211.8
[M-H]-	431.316694	212.9
[M+NH4]+	450.357793	227.5
[M+K]+	471.287128	206.4
[M+H-H2O]+	415.321230	202.2
[M+HCOO]-	477.322171	205.9
[M+CH3COO]-	491.337821	213.7
[M+Na-2H]-	453.298636	202.6
[M]+	432.32342142	198.9
[M]-	432.32451858	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.331246

208.3

[M+Na]+

455.313188

211.8

[M-H]-

431.316694

212.9

[M+NH4]+

450.357793

227.5

[M+K]+

471.287128

206.4

[M+H-H2O]+

415.321230

202.2

[M+HCOO]-

477.322171

205.9

[M+CH3COO]-

491.337821

213.7

[M+Na-2H]-

453.298636

202.6

[M]+

432.32342142

198.9

[M]-

432.32451858

198.9

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

Ruizgenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe