PubChemLite - Myxopyronin a (C23H31NO6)

Structural Information

Molecular Formula

SMILES

CCC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC)O)/C

InChI

InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h8,11-14,16,25H,6-7,9-10H2,1-5H3,(H,24,28)/b13-8+,15-11+,17-12+/t16-/m1/s1

InChIKey

UQFNCSLGZUJVQP-JNZIYJEQSA-N

Compound name

methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-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	203.6
[M+Na]+	440.20437	206.8
[M-H]-	416.20787	205.5
[M+NH4]+	435.24897	211.7
[M+K]+	456.17831	204.4
[M+H-H2O]+	400.21241	195.8
[M+HCOO]-	462.21335	219.6
[M+CH3COO]-	476.22900	228.8
[M+Na-2H]-	438.18982	197.5
[M]+	417.21460	208.6
[M]-	417.21570	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.22243

203.6

[M+Na]+

440.20437

206.8

[M-H]-

416.20787

205.5

[M+NH4]+

435.24897

211.7

[M+K]+

456.17831

204.4

[M+H-H2O]+

400.21241

195.8

[M+HCOO]-

462.21335

219.6

[M+CH3COO]-

476.22900

228.8

[M+Na-2H]-

438.18982

197.5

[M]+

417.21460

208.6

[M]-

417.21570

208.6

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

Myxopyronin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe