Hecogenin acetate (C29H44O5)

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(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1

InChI

InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1

InChIKey

CVKZWRTYHCDWTE-RSEFXUKDSA-N

Compound name

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

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]+	473.326156	216.0
[M+Na]+	495.308098	219.2
[M-H]-	471.311604	222.5
[M+NH4]+	490.352703	234.4
[M+K]+	511.282038	215.1
[M+H-H2O]+	455.316140	209.5
[M+HCOO]-	517.317081	215.2
[M+CH3COO]-	531.332731	221.5
[M+Na-2H]-	493.293546	209.4
[M]+	472.31833142	209.6
[M]-	472.31942858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.326156

216.0

[M+Na]+

495.308098

219.2

[M-H]-

471.311604

222.5

[M+NH4]+

490.352703

234.4

[M+K]+

511.282038

215.1

[M+H-H2O]+

455.316140

209.5

[M+HCOO]-

517.317081

215.2

[M+CH3COO]-

531.332731

221.5

[M+Na-2H]-

493.293546

209.4

[M]+

472.31833142

209.6

[M]-

472.31942858

209.6

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

Hecogenin acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe