PubChemLite - Schleicherastatin 5 (C29H48O3)

Structural Information

Molecular Formula

SMILES

CCC(CC(C(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)O)C(C)C

InChI

InChI=1S/C29H48O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-25,27,30-31H,7-15H2,1-6H3

InChIKey

XWLHFTUCQDCSTJ-UHFFFAOYSA-N

Compound name

17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-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]+	445.36763	214.6
[M+Na]+	467.34957	219.5
[M+NH4]+	462.39417	224.2
[M+K]+	483.32351	212.1
[M-H]-	443.35307	214.8
[M+Na-2H]-	465.33502	212.4
[M]+	444.35980	215.3
[M]-	444.36090	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

214.6

[M+Na]+

467.34957

219.5

[M+NH4]+

462.39417

224.2

[M+K]+

483.32351

212.1

[M-H]-

443.35307

214.8

[M+Na-2H]-

465.33502

212.4

[M]+

444.35980

215.3

[M]-

444.36090

215.3

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

Schleicherastatin 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe