PubChemLite - 33-deoxy-33-hydroperoxyfurohyperforin (C35H52O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C12C(=O)C(=C3C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)OO)CC=C(C)C

InChI

InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3

InChIKey

CSWYLIDLQDJVCQ-UHFFFAOYSA-N

Compound name

3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-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]+	569.38368	233.3
[M+Na]+	591.36562	235.1
[M-H]-	567.36912	233.8
[M+NH4]+	586.41022	245.6
[M+K]+	607.33956	232.4
[M+H-H2O]+	551.37366	231.8
[M+HCOO]-	613.37460	234.9
[M+CH3COO]-	627.39025	260.6
[M+Na-2H]-	589.35107	227.0
[M]+	568.37585	238.4
[M]-	568.37695	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.38368

233.3

[M+Na]+

591.36562

235.1

[M-H]-

567.36912

233.8

[M+NH4]+

586.41022

245.6

[M+K]+

607.33956

232.4

[M+H-H2O]+

551.37366

231.8

[M+HCOO]-

613.37460

234.9

[M+CH3COO]-

627.39025

260.6

[M+Na-2H]-

589.35107

227.0

[M]+

568.37585

238.4

[M]-

568.37695

238.4

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

33-deoxy-33-hydroperoxyfurohyperforin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe