PubChemLite - Glossypol dioxime deriv. (C30H32N2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1C3=C(C4=C(C(=C(C(=C4/C=N/O)O)O)C(C)C)C=C3C)O)O)C(=C(C(=C2C(C)C)O)O)/C=N/O

InChI

InChI=1S/C30H32N2O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31-39)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32-40)24(16)28(22)36/h7-12,33-40H,1-6H3/b31-9+,32-10+

InChIKey

UMROJVTVEZTZQH-BQVZVJNFSA-N

Compound name

8-[(E)-hydroxyiminomethyl]-3-methyl-5-propan-2-yl-2-[1,6,7-trihydroxy-8-[(E)-hydroxyiminomethyl]-3-methyl-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol

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]+	549.22318	236.8
[M+Na]+	571.20512	244.3
[M-H]-	547.20862	239.5
[M+NH4]+	566.24972	240.2
[M+K]+	587.17906	241.8
[M+H-H2O]+	531.21316	227.9
[M+HCOO]-	593.21410	247.4
[M+CH3COO]-	607.22975	259.9
[M+Na-2H]-	569.19057	230.8
[M]+	548.21535	242.2
[M]-	548.21645	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22318

236.8

[M+Na]+

571.20512

244.3

[M-H]-

547.20862

239.5

[M+NH4]+

566.24972

240.2

[M+K]+

587.17906

241.8

[M+H-H2O]+

531.21316

227.9

[M+HCOO]-

593.21410

247.4

[M+CH3COO]-

607.22975

259.9

[M+Na-2H]-

569.19057

230.8

[M]+

548.21535

242.2

[M]-

548.21645

242.2

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

Glossypol dioxime deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe