PubChemLite - Nogalarol (C29H31NO12)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C5C(=CC(=C4C3=O)O)C6(C(C(C(C(O5)O6)O)N(C)C)O)C)O)O)O

InChI

InChI=1S/C29H31NO12/c1-28(39)8-13(32)14-9(18(28)26(38)40-5)6-10-15(21(14)34)22(35)16-12(31)7-11-24(17(16)20(10)33)41-27-23(36)19(30(3)4)25(37)29(11,2)42-27/h6-7,13,18-19,23,25,27,31-32,34,36-37,39H,8H2,1-5H3

InChIKey

UEAXJNKEWITCAW-UHFFFAOYSA-N

Compound name

methyl 23-(dimethylamino)-4,8,10,12,22,24-hexahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

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]+	586.19191	235.6
[M+Na]+	608.17385	238.9
[M-H]-	584.17735	231.8
[M+NH4]+	603.21845	237.2
[M+K]+	624.14779	233.0
[M+H-H2O]+	568.18189	228.8
[M+HCOO]-	630.18283	239.3
[M+CH3COO]-	644.19848	243.3
[M+Na-2H]-	606.15930	258.6
[M]+	585.18408	249.7
[M]-	585.18518	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.19191

235.6

[M+Na]+

608.17385

238.9

[M-H]-

584.17735

231.8

[M+NH4]+

603.21845

237.2

[M+K]+

624.14779

233.0

[M+H-H2O]+

568.18189

228.8

[M+HCOO]-

630.18283

239.3

[M+CH3COO]-

644.19848

243.3

[M+Na-2H]-

606.15930

258.6

[M]+

585.18408

249.7

[M]-

585.18518

249.7

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

Nogalarol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe