Withaperuvin e (C28H36O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)C)O)O)O)C

InChI

InChI=1S/C28H36O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,20-21,32-34H,8-13H2,1-5H3

InChIKey

DHNMHYCYRGRLRY-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione

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]+	501.24831	209.6
[M+Na]+	523.23025	218.0
[M-H]-	499.23375	216.1
[M+NH4]+	518.27485	222.0
[M+K]+	539.20419	218.7
[M+H-H2O]+	483.23829	206.9
[M+HCOO]-	545.23923	206.6
[M+CH3COO]-	559.25488	240.0
[M+Na-2H]-	521.21570	214.2
[M]+	500.24048	214.0
[M]-	500.24158	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.24831

209.6

[M+Na]+

523.23025

218.0

[M-H]-

499.23375

216.1

[M+NH4]+

518.27485

222.0

[M+K]+

539.20419

218.7

[M+H-H2O]+

483.23829

206.9

[M+HCOO]-

545.23923

206.6

[M+CH3COO]-

559.25488

240.0

[M+Na-2H]-

521.21570

214.2

[M]+

500.24048

214.0

[M]-

500.24158

214.0

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

Withaperuvin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe