PubChemLite - Gossypolone (C30H26O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(=C(C(=C(C2=C1O)C(C)C)O)O)C=O)O)C3=C(C(=O)C4=C(C(=O)C(=O)C(=C4C3=O)C=O)C(C)C)C

InChI

InChI=1S/C30H26O10/c1-9(2)15-21-19(13(7-31)25(35)29(15)39)27(37)17(11(5)23(21)33)18-12(6)24(34)22-16(10(3)4)30(40)26(36)14(8-32)20(22)28(18)38/h7-10,33,35,37,39H,1-6H3

InChIKey

FKZWANMBYLDTNI-UHFFFAOYSA-N

Compound name

7-(8-formyl-3-methyl-1,4,6,7-tetraoxo-5-propan-2-ylnaphthalen-2-yl)-2,3,5,8-tetrahydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde

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]+	547.15988	222.9
[M+Na]+	569.14182	233.9
[M-H]-	545.14532	228.5
[M+NH4]+	564.18642	228.1
[M+K]+	585.11576	232.0
[M+H-H2O]+	529.14986	214.4
[M+HCOO]-	591.15080	233.9
[M+CH3COO]-	605.16645	259.5
[M+Na-2H]-	567.12727	215.8
[M]+	546.15205	232.7
[M]-	546.15315	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.15988

222.9

[M+Na]+

569.14182

233.9

[M-H]-

545.14532

228.5

[M+NH4]+

564.18642

228.1

[M+K]+

585.11576

232.0

[M+H-H2O]+

529.14986

214.4

[M+HCOO]-

591.15080

233.9

[M+CH3COO]-

605.16645

259.5

[M+Na-2H]-

567.12727

215.8

[M]+

546.15205

232.7

[M]-

546.15315

232.7

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

Gossypolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe