PubChemLite - Myxopyronin b (C24H33NO6)

Structural Information

Molecular Formula

SMILES

CCCC/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/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1

InChIKey

SPQDIDVJAZFBRL-WXFBSNOUSA-N

Compound name

methyl N-[(E,5R)-5-[5-[(2E,4E)-2,5-dimethylnona-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]+	432.23805	208.2
[M+Na]+	454.21999	211.0
[M-H]-	430.22349	209.8
[M+NH4]+	449.26459	215.7
[M+K]+	470.19393	208.3
[M+H-H2O]+	414.22803	200.2
[M+HCOO]-	476.22897	223.8
[M+CH3COO]-	490.24462	231.7
[M+Na-2H]-	452.20544	201.6
[M]+	431.23022	213.5
[M]-	431.23132	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.23805

208.2

[M+Na]+

454.21999

211.0

[M-H]-

430.22349

209.8

[M+NH4]+

449.26459

215.7

[M+K]+

470.19393

208.3

[M+H-H2O]+

414.22803

200.2

[M+HCOO]-

476.22897

223.8

[M+CH3COO]-

490.24462

231.7

[M+Na-2H]-

452.20544

201.6

[M]+

431.23022

213.5

[M]-

431.23132

213.5

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

Myxopyronin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe