PubChemLite - Dimerumic acid (C22H36N4O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(=O)N(O)CCC[C@@H]1NC(=O)[C@@H](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+/t17-,18-/m0/s1

InChIKey

MKDKGLNKTMDNHY-URISWADMSA-N

Compound name

(E)-N,5-dihydroxy-N-[3-[(2S,5S)-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	213.0
[M+Na]+	507.24255	210.4
[M-H]-	483.24605	206.3
[M+NH4]+	502.28715	218.3
[M+K]+	523.21649	208.6
[M+H-H2O]+	467.25059	204.6
[M+HCOO]-	529.25153	216.0
[M+CH3COO]-	543.26718	237.9
[M+Na-2H]-	505.22800	203.5
[M]+	484.25278	209.9
[M]-	484.25388	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.26061

213.0

[M+Na]+

507.24255

210.4

[M-H]-

483.24605

206.3

[M+NH4]+

502.28715

218.3

[M+K]+

523.21649

208.6

[M+H-H2O]+

467.25059

204.6

[M+HCOO]-

529.25153

216.0

[M+CH3COO]-

543.26718

237.9

[M+Na-2H]-

505.22800

203.5

[M]+

484.25278

209.9

[M]-

484.25388

209.9

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

Dimerumic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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