PubChemLite - Maduransaure-methoxim (C27H21NO10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C(=C(C=C5CC4)/C=N\OC)C(=O)O)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C27H21NO10/c1-9-14(29)7-13-18(21(9)30)25(34)20-19(22(13)31)24(33)17-12(26(20)37-2)5-4-10-6-11(8-28-38-3)16(27(35)36)23(32)15(10)17/h6-8,29-30,32-33H,4-5H2,1-3H3,(H,35,36)/b28-8-

InChIKey

WJTSIEVRMOMWHU-IJFXDBOGSA-N

Compound name

1,9,11,14-tetrahydroxy-7-methoxy-3-[(Z)-methoxyiminomethyl]-10-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

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]+	520.12378	216.1
[M+Na]+	542.10572	224.1
[M-H]-	518.10922	218.7
[M+NH4]+	537.15032	223.2
[M+K]+	558.07966	222.5
[M+H-H2O]+	502.11376	207.2
[M+HCOO]-	564.11470	224.7
[M+CH3COO]-	578.13035	252.5
[M+Na-2H]-	540.09117	216.2
[M]+	519.11595	222.2
[M]-	519.11705	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.12378

216.1

[M+Na]+

542.10572

224.1

[M-H]-

518.10922

218.7

[M+NH4]+

537.15032

223.2

[M+K]+

558.07966

222.5

[M+H-H2O]+

502.11376

207.2

[M+HCOO]-

564.11470

224.7

[M+CH3COO]-

578.13035

252.5

[M+Na-2H]-

540.09117

216.2

[M]+

519.11595

222.2

[M]-

519.11705

222.2

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

Maduransaure-methoxim

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe