PubChemLite - Physapruin b (C34H50O9)

Structural Information

Molecular Formula

SMILES

CCCCOC12CC=CC(=O)C1(C3CCC4(C(C3CC2OC(=O)C)(CCC4(C(C)(C5CC(=C(C(=O)O5)C)C)O)O)O)C)C

InChI

InChI=1S/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3

InChIKey

BUTLOLBCWDNVGA-UHFFFAOYSA-N

Compound name

[5-butoxy-17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-14,17-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-6-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]+	603.35274	237.4
[M+Na]+	625.33468	240.9
[M-H]-	601.33818	239.9
[M+NH4]+	620.37928	250.9
[M+K]+	641.30862	239.9
[M+H-H2O]+	585.34272	232.9
[M+HCOO]-	647.34366	234.6
[M+CH3COO]-	661.35931	257.6
[M+Na-2H]-	623.32013	238.3
[M]+	602.34491	239.0
[M]-	602.34601	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.35274

237.4

[M+Na]+

625.33468

240.9

[M-H]-

601.33818

239.9

[M+NH4]+

620.37928

250.9

[M+K]+

641.30862

239.9

[M+H-H2O]+

585.34272

232.9

[M+HCOO]-

647.34366

234.6

[M+CH3COO]-

661.35931

257.6

[M+Na-2H]-

623.32013

238.3

[M]+

602.34491

239.0

[M]-

602.34601

239.0

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

Physapruin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe