3beta-hydroxy-28,13-ursanolide (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C

InChI

InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1

InChIKey

JGZVNQDYYGVIBP-DCIJUUGPSA-N

Compound name

(1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

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]+	457.367626	207.7
[M+Na]+	479.349568	213.3
[M-H]-	455.353074	212.2
[M+NH4]+	474.394173	231.4
[M+K]+	495.323508	207.3
[M+H-H2O]+	439.357610	197.1
[M+HCOO]-	501.358551	205.3
[M+CH3COO]-	515.374201	213.4
[M+Na-2H]-	477.335016	205.9
[M]+	456.35980142	200.6
[M]-	456.36089858	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

207.7

[M+Na]+

479.349568

213.3

[M-H]-

455.353074

212.2

[M+NH4]+

474.394173

231.4

[M+K]+

495.323508

207.3

[M+H-H2O]+

439.357610

197.1

[M+HCOO]-

501.358551

205.3

[M+CH3COO]-

515.374201

213.4

[M+Na-2H]-

477.335016

205.9

[M]+

456.35980142

200.6

[M]-

456.36089858

200.6

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

3beta-hydroxy-28,13-ursanolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe