PubChemLite - Withaperuvin h (C30H42O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6OC(CS5)O)C)O)C)O)O)O)C

InChI

InChI=1S/C30H42O9S/c1-15-12-21(39-24(33)16(15)2)27(5,34)29(36)11-10-28(35)18-13-22-30(37)20(38-23(32)14-40-22)7-6-19(31)26(30,4)17(18)8-9-25(28,29)3/h6-7,17-18,20-23,32,34-37H,8-14H2,1-5H3

InChIKey

RALUHIBMVXYCHB-UHFFFAOYSA-N

Compound name

6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6,9,15,21-tetrahydroxy-1,5-dimethyl-16-oxa-13-thiapentacyclo[10.8.1.02,10.05,9.017,21]henicos-18-en-20-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]+	579.26222	227.0
[M+Na]+	601.24416	229.6
[M-H]-	577.24766	228.2
[M+NH4]+	596.28876	239.2
[M+K]+	617.21810	230.2
[M+H-H2O]+	561.25220	223.3
[M+HCOO]-	623.25314	216.2
[M+CH3COO]-	637.26879	229.5
[M+Na-2H]-	599.22961	231.5
[M]+	578.25439	224.6
[M]-	578.25549	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.26222

227.0

[M+Na]+

601.24416

229.6

[M-H]-

577.24766

228.2

[M+NH4]+

596.28876

239.2

[M+K]+

617.21810

230.2

[M+H-H2O]+

561.25220

223.3

[M+HCOO]-

623.25314

216.2

[M+CH3COO]-

637.26879

229.5

[M+Na-2H]-

599.22961

231.5

[M]+

578.25439

224.6

[M]-

578.25549

224.6

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

Withaperuvin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe