PubChemLite - Maduraphthalazin, 2-methyl (C27H20N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5O)C)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C27H20N2O8/c1-9-14(30)7-13-18(21(9)31)25(35)20-19(22(13)32)24(34)17-12(26(20)37-3)5-4-10-6-11-8-28-29(2)27(36)16(11)23(33)15(10)17/h6-8,30-31,33-34H,4-5H2,1-3H3

InChIKey

KXMGRYYUWPIEAO-UHFFFAOYSA-N

Compound name

3,19,21,26-tetrahydroxy-15-methoxy-6,20-dimethyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,17,24-trione

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]+	501.12926	222.1
[M+Na]+	523.11120	233.0
[M-H]-	499.11470	223.7
[M+NH4]+	518.15580	228.6
[M+K]+	539.08514	228.2
[M+H-H2O]+	483.11924	210.9
[M+HCOO]-	545.12018	226.8
[M+CH3COO]-	559.13583	228.0
[M+Na-2H]-	521.09665	222.9
[M]+	500.12143	226.9
[M]-	500.12253	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.12926

222.1

[M+Na]+

523.11120

233.0

[M-H]-

499.11470

223.7

[M+NH4]+

518.15580

228.6

[M+K]+

539.08514

228.2

[M+H-H2O]+

483.11924

210.9

[M+HCOO]-

545.12018

226.8

[M+CH3COO]-

559.13583

228.0

[M+Na-2H]-

521.09665

222.9

[M]+

500.12143

226.9

[M]-

500.12253

226.9

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

Maduraphthalazin, 2-methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe