PubChemLite - 3-hydroxy-28,13-lupanolide (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1CCC23C1C4(CCC5C6(CCC(C(C6CCC5(C4(CC2)C)C)(C)C)O)C)OC3=O

InChI

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

InChIKey

WWTOMNCQRGHYPI-UHFFFAOYSA-N

Compound name

10-hydroxy-4,5,9,9,13-pentamethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-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]+	457.36763	209.3
[M+Na]+	479.34957	214.7
[M-H]-	455.35307	214.1
[M+NH4]+	474.39417	234.6
[M+K]+	495.32351	208.1
[M+H-H2O]+	439.35761	201.4
[M+HCOO]-	501.35855	208.3
[M+CH3COO]-	515.37420	215.3
[M+Na-2H]-	477.33502	205.5
[M]+	456.35980	203.5
[M]-	456.36090	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

209.3

[M+Na]+

479.34957

214.7

[M-H]-

455.35307

214.1

[M+NH4]+

474.39417

234.6

[M+K]+

495.32351

208.1

[M+H-H2O]+

439.35761

201.4

[M+HCOO]-

501.35855

208.3

[M+CH3COO]-

515.37420

215.3

[M+Na-2H]-

477.33502

205.5

[M]+

456.35980

203.5

[M]-

456.36090

203.5

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

3-hydroxy-28,13-lupanolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe