PubChemLite - Maduransaure-ethoxycarbonylhydrazon (C29H24N2O11)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N/N=C/C1=C(C(=C2C(=C1)CCC3=C2C(=C4C(=C3OC)C(=O)C5=C(C(=C(C=C5C4=O)O)C)O)O)O)C(=O)O

InChI

InChI=1S/C29H24N2O11/c1-4-42-29(40)31-30-9-12-7-11-5-6-13-18(16(11)24(35)17(12)28(38)39)25(36)20-21(27(13)41-3)26(37)19-14(23(20)34)8-15(32)10(2)22(19)33/h7-9,32-33,35-36H,4-6H2,1-3H3,(H,31,40)(H,38,39)/b30-9+

InChIKey

KDFHSJFQGGXCGK-OOEWDAAOSA-N

Compound name

3-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-1,9,11,14-tetrahydroxy-7-methoxy-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]+	577.14528	227.2
[M+Na]+	599.12722	232.7
[M-H]-	575.13072	229.2
[M+NH4]+	594.17182	231.3
[M+K]+	615.10116	232.9
[M+H-H2O]+	559.13526	218.1
[M+HCOO]-	621.13620	235.3
[M+CH3COO]-	635.15185	265.8
[M+Na-2H]-	597.11267	256.1
[M]+	576.13745	252.9
[M]-	576.13855	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.14528

227.2

[M+Na]+

599.12722

232.7

[M-H]-

575.13072

229.2

[M+NH4]+

594.17182

231.3

[M+K]+

615.10116

232.9

[M+H-H2O]+

559.13526

218.1

[M+HCOO]-

621.13620

235.3

[M+CH3COO]-

635.15185

265.8

[M+Na-2H]-

597.11267

256.1

[M]+

576.13745

252.9

[M]-

576.13855

252.9

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

Maduransaure-ethoxycarbonylhydrazon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe