PubChemLite - Madura-3.5-dimethylanilino-lacton (C34H27NO9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)NC2C3=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)C

InChI

InChI=1S/C34H27NO9/c1-12-7-13(2)9-16(8-12)35-33-19-10-15-5-6-17-22(21(15)29(39)24(19)34(42)44-33)30(40)25-26(32(17)43-4)31(41)23-18(28(25)38)11-20(36)14(3)27(23)37/h7-11,33,35-37,39-40H,5-6H2,1-4H3

InChIKey

CNPWVVUQIQAYNX-UHFFFAOYSA-N

Compound name

20-(3,5-dimethylanilino)-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]+	594.17588	242.4
[M+Na]+	616.15782	250.5
[M-H]-	592.16132	250.0
[M+NH4]+	611.20242	247.7
[M+K]+	632.13176	248.2
[M+H-H2O]+	576.16586	232.8
[M+HCOO]-	638.16680	247.8
[M+CH3COO]-	652.18245	247.5
[M+Na-2H]-	614.14327	239.0
[M]+	593.16805	247.8
[M]-	593.16915	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.17588

242.4

[M+Na]+

616.15782

250.5

[M-H]-

592.16132

250.0

[M+NH4]+

611.20242

247.7

[M+K]+

632.13176

248.2

[M+H-H2O]+

576.16586

232.8

[M+HCOO]-

638.16680

247.8

[M+CH3COO]-

652.18245

247.5

[M+Na-2H]-

614.14327

239.0

[M]+

593.16805

247.8

[M]-

593.16915

247.8

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

Madura-3.5-dimethylanilino-lacton

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe