PubChemLite - Sapogenins (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CCCC6)C)C)C)OC1

InChI

InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey

INLFWQCRAJUDCR-IQVMEADQSA-N

Compound name

(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

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]+	401.34142	203.0
[M+Na]+	423.32336	205.8
[M-H]-	399.32686	209.4
[M+NH4]+	418.36796	224.2
[M+K]+	439.29730	200.1
[M+H-H2O]+	383.33140	194.6
[M+HCOO]-	445.33234	203.4
[M+CH3COO]-	459.34799	209.1
[M+Na-2H]-	421.30881	197.3
[M]+	400.33359	192.5
[M]-	400.33469	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

203.0

[M+Na]+

423.32336

205.8

[M-H]-

399.32686

209.4

[M+NH4]+

418.36796

224.2

[M+K]+

439.29730

200.1

[M+H-H2O]+

383.33140

194.6

[M+HCOO]-

445.33234

203.4

[M+CH3COO]-

459.34799

209.1

[M+Na-2H]-

421.30881

197.3

[M]+

400.33359

192.5

[M]-

400.33469

192.5

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

Sapogenins

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe