PubChemLite - Madura-o-toluidino-lacton (C33H25NO9)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC2C3=C(C(=C4C(=C3)CCC5=C4C(=C6C(=C5OC)C(=O)C7=C(C(=C(C=C7C6=O)O)C)O)O)O)C(=O)O2

InChI

InChI=1S/C33H25NO9/c1-12-6-4-5-7-18(12)34-32-17-10-14-8-9-15-21(20(14)28(38)23(17)33(41)43-32)29(39)24-25(31(15)42-3)30(40)22-16(27(24)37)11-19(35)13(2)26(22)36/h4-7,10-11,32,34-36,38-39H,8-9H2,1-3H3

InChIKey

IPTGLLOBXSALOB-UHFFFAOYSA-N

Compound name

6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-20-(2-methylanilino)-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-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]+	580.16023	236.3
[M+Na]+	602.14217	244.3
[M-H]-	578.14567	243.9
[M+NH4]+	597.18677	242.1
[M+K]+	618.11611	241.9
[M+H-H2O]+	562.15021	226.8
[M+HCOO]-	624.15115	242.3
[M+CH3COO]-	638.16680	241.8
[M+Na-2H]-	600.12762	234.2
[M]+	579.15240	241.1
[M]-	579.15350	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.16023

236.3

[M+Na]+

602.14217

244.3

[M-H]-

578.14567

243.9

[M+NH4]+

597.18677

242.1

[M+K]+

618.11611

241.9

[M+H-H2O]+

562.15021

226.8

[M+HCOO]-

624.15115

242.3

[M+CH3COO]-

638.16680

241.8

[M+Na-2H]-

600.12762

234.2

[M]+

579.15240

241.1

[M]-

579.15350

241.1

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

Madura-o-toluidino-lacton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe