PubChemLite - Pyrohyperforin (C35H50O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C12C(=O)C3=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)OC(C=C3)(C)C

InChI

InChI=1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3

InChIKey

FSQFBVMRHUNWAT-UHFFFAOYSA-N

Compound name

4,4,10-trimethyl-1,11-bis(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-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]+	535.37818	222.0
[M+Na]+	557.36012	226.1
[M-H]-	533.36362	223.5
[M+NH4]+	552.40472	237.0
[M+K]+	573.33406	222.5
[M+H-H2O]+	517.36816	217.7
[M+HCOO]-	579.36910	225.2
[M+CH3COO]-	593.38475	258.0
[M+Na-2H]-	555.34557	217.4
[M]+	534.37035	226.0
[M]-	534.37145	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.37818

222.0

[M+Na]+

557.36012

226.1

[M-H]-

533.36362

223.5

[M+NH4]+

552.40472

237.0

[M+K]+

573.33406

222.5

[M+H-H2O]+

517.36816

217.7

[M+HCOO]-

579.36910

225.2

[M+CH3COO]-

593.38475

258.0

[M+Na-2H]-

555.34557

217.4

[M]+

534.37035

226.0

[M]-

534.37145

226.0

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

Pyrohyperforin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe