PubChemLite - 3-dimethylamino-maduralactone (C28H23NO9)

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)N(C)C)O)C(=C3C2=O)O)OC)O

InChI

InChI=1S/C28H23NO9/c1-9-14(30)8-12-17(21(9)31)25(35)20-19(22(12)32)24(34)16-11(26(20)37-4)6-5-10-7-13-18(23(33)15(10)16)28(36)38-27(13)29(2)3/h7-8,27,30-31,33-34H,5-6H2,1-4H3

InChIKey

MRBPOKUKXWAFFC-UHFFFAOYSA-N

Compound name

20-(dimethylamino)-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]+	518.14455	218.8
[M+Na]+	540.12649	227.6
[M-H]-	516.12999	224.7
[M+NH4]+	535.17109	228.3
[M+K]+	556.10043	226.4
[M+H-H2O]+	500.13453	211.6
[M+HCOO]-	562.13547	226.1
[M+CH3COO]-	576.15112	255.8
[M+Na-2H]-	538.11194	217.4
[M]+	517.13672	225.5
[M]-	517.13782	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.14455

218.8

[M+Na]+

540.12649

227.6

[M-H]-

516.12999

224.7

[M+NH4]+

535.17109

228.3

[M+K]+

556.10043

226.4

[M+H-H2O]+

500.13453

211.6

[M+HCOO]-

562.13547

226.1

[M+CH3COO]-

576.15112

255.8

[M+Na-2H]-

538.11194

217.4

[M]+

517.13672

225.5

[M]-

517.13782

225.5

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

3-dimethylamino-maduralactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe