PubChemLite - 6,6'-methoxygossypol (C32H34O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)OC)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)OC)C(C)C)O)O

InChI

InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3

InChIKey

OUHOXIPLBJIWEG-UHFFFAOYSA-N

Compound name

7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-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]+	547.23262	234.3
[M+Na]+	569.21456	243.6
[M-H]-	545.21806	239.3
[M+NH4]+	564.25916	239.7
[M+K]+	585.18850	241.0
[M+H-H2O]+	529.22260	224.9
[M+HCOO]-	591.22354	245.3
[M+CH3COO]-	605.23919	258.3
[M+Na-2H]-	567.20001	227.0
[M]+	546.22479	245.0
[M]-	546.22589	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.23262

234.3

[M+Na]+

569.21456

243.6

[M-H]-

545.21806

239.3

[M+NH4]+

564.25916

239.7

[M+K]+

585.18850

241.0

[M+H-H2O]+

529.22260

224.9

[M+HCOO]-

591.22354

245.3

[M+CH3COO]-

605.23919

258.3

[M+Na-2H]-

567.20001

227.0

[M]+

546.22479

245.0

[M]-

546.22589

245.0

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

6,6'-methoxygossypol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe