PubChemLite - Desmethyl myxopyronin b (C23H31NO6)

Structural Information

Molecular Formula

SMILES

CCCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)CCC/C=C/NC(=O)OC)O)/C

InChI

InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+

InChIKey

QBIHIGNYQFSBGW-NOTXRLOZSA-N

Compound name

methyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate

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]+	418.22243	203.9
[M+Na]+	440.20437	207.4
[M-H]-	416.20787	205.7
[M+NH4]+	435.24897	212.1
[M+K]+	456.17831	204.3
[M+H-H2O]+	400.21241	195.9
[M+HCOO]-	462.21335	220.9
[M+CH3COO]-	476.22900	227.8
[M+Na-2H]-	438.18982	199.0
[M]+	417.21460	209.6
[M]-	417.21570	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.22243

203.9

[M+Na]+

440.20437

207.4

[M-H]-

416.20787

205.7

[M+NH4]+

435.24897

212.1

[M+K]+

456.17831

204.3

[M+H-H2O]+

400.21241

195.9

[M+HCOO]-

462.21335

220.9

[M+CH3COO]-

476.22900

227.8

[M+Na-2H]-

438.18982

199.0

[M]+

417.21460

209.6

[M]-

417.21570

209.6

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

Desmethyl myxopyronin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe