PubChemLite - Maduralacton,3-anilino (C32H23NO9)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C6=C(C=C5CC4)C(OC6=O)NC7=CC=CC=C7)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C32H23NO9/c1-12-18(34)11-16-21(25(12)35)29(39)24-23(26(16)36)28(38)20-15(30(24)41-2)9-8-13-10-17-22(27(37)19(13)20)32(40)42-31(17)33-14-6-4-3-5-7-14/h3-7,10-11,31,33-35,37-38H,8-9H2,1-2H3

InChIKey

XZJKVOPQKJFVEZ-UHFFFAOYSA-N

Compound name

20-anilino-6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-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]+	566.14455	230.1
[M+Na]+	588.12649	237.9
[M-H]-	564.12999	237.7
[M+NH4]+	583.17109	236.3
[M+K]+	604.10043	235.4
[M+H-H2O]+	548.13453	220.6
[M+HCOO]-	610.13547	236.7
[M+CH3COO]-	624.15112	235.9
[M+Na-2H]-	586.11194	229.2
[M]+	565.13672	234.3
[M]-	565.13782	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.14455

230.1

[M+Na]+

588.12649

237.9

[M-H]-

564.12999

237.7

[M+NH4]+

583.17109

236.3

[M+K]+

604.10043

235.4

[M+H-H2O]+

548.13453

220.6

[M+HCOO]-

610.13547

236.7

[M+CH3COO]-

624.15112

235.9

[M+Na-2H]-

586.11194

229.2

[M]+

565.13672

234.3

[M]-

565.13782

234.3

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

Maduralacton,3-anilino

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe