PubChemLite - Dimerum acid (C22H36N4O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(=O)N(O)CCCC1NC(=O)C(NC1=O)CCCN(O)C(=O)/C=C(/CCO)\C)/CCO

InChI

InChI=1S/C22H36N4O8/c1-15(7-11-27)13-19(29)25(33)9-3-5-17-21(31)24-18(22(32)23-17)6-4-10-26(34)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33-34H,3-12H2,1-2H3,(H,23,32)(H,24,31)/b15-13+,16-14+

InChIKey

MKDKGLNKTMDNHY-WXUKJITCSA-N

Compound name

(E)-N,5-dihydroxy-N-[3-[5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide

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]+	485.26061	211.6
[M+Na]+	507.24255	228.9
[M+NH4]+	502.28715	224.4
[M+K]+	523.21649	225.2
[M-H]-	483.24605	226.7
[M+Na-2H]-	505.22800	204.2
[M]+	484.25278	224.0
[M]-	484.25388	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.26061

211.6

[M+Na]+

507.24255

228.9

[M+NH4]+

502.28715

224.4

[M+K]+

523.21649

225.2

[M-H]-

483.24605

226.7

[M+Na-2H]-

505.22800

204.2

[M]+

484.25278

224.0

[M]-

484.25388

224.0

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

Dimerum acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe