Anhydrogossypol (C30H26O6)

Structural Information

Molecular Formula

SMILES

CC\1=CC2=C(C(=C(C3=COC(=C23)/C1=C/4\C(=CC5=C(C(=O)C(=O)C6=COC4=C56)C(C)C)C)O)O)C(C)C

InChI

InChI=1S/C30H26O6/c1-11(2)19-15-7-13(5)21(29-23(15)17(9-35-29)25(31)27(19)33)22-14(6)8-16-20(12(3)4)28(34)26(32)18-10-36-30(22)24(16)18/h7-12,31,33H,1-6H3/b22-21+

InChIKey

BFBKTZSYPFPSOC-QURGRASLSA-N

Compound name

(11E)-11-(5,6-dihydroxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7,9-pentaen-11-ylidene)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraene-5,6-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]+	483.180216	221.0
[M+Na]+	505.162158	234.5
[M-H]-	481.165664	232.3
[M+NH4]+	500.206763	233.8
[M+K]+	521.136098	231.3
[M+H-H2O]+	465.170200	215.1
[M+HCOO]-	527.171141	236.2
[M+CH3COO]-	541.186791	231.7
[M+Na-2H]-	503.147606	218.3
[M]+	482.17239142	235.4
[M]-	482.17348858	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.180216

221.0

[M+Na]+

505.162158

234.5

[M-H]-

481.165664

232.3

[M+NH4]+

500.206763

233.8

[M+K]+

521.136098

231.3

[M+H-H2O]+

465.170200

215.1

[M+HCOO]-

527.171141

236.2

[M+CH3COO]-

541.186791

231.7

[M+Na-2H]-

503.147606

218.3

[M]+

482.17239142

235.4

[M]-

482.17348858

235.4

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

Anhydrogossypol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe