PubChemLite - Hyperforin (C35H52O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C

InChI

InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

InChIKey

KGSZHKRKHXOAMG-HQKKAZOISA-N

Compound name

(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-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]+	537.39382	223.1
[M+Na]+	559.37576	225.7
[M-H]-	535.37926	221.8
[M+NH4]+	554.42036	236.1
[M+K]+	575.34970	220.5
[M+H-H2O]+	519.38380	221.0
[M+HCOO]-	581.38474	227.2
[M+CH3COO]-	595.40039	257.2
[M+Na-2H]-	557.36121	213.5
[M]+	536.38599	226.0
[M]-	536.38709	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.39382

223.1

[M+Na]+

559.37576

225.7

[M-H]-

535.37926

221.8

[M+NH4]+

554.42036

236.1

[M+K]+

575.34970

220.5

[M+H-H2O]+

519.38380

221.0

[M+HCOO]-

581.38474

227.2

[M+CH3COO]-

595.40039

257.2

[M+Na-2H]-

557.36121

213.5

[M]+

536.38599

226.0

[M]-

536.38709

226.0

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

Hyperforin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe