PubChemLite - Chebi:224949 (C18H30N4O8)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(=O)N(CCC[C@H]1C(=O)N([C@H](C(=O)N1)CCCN(C(=O)C)O)O)O)/CCO

InChI

InChI=1S/C18H30N4O8/c1-12(7-10-23)11-16(25)21(29)9-3-5-14-18(27)22(30)15(17(26)19-14)6-4-8-20(28)13(2)24/h11,14-15,23,28-30H,3-10H2,1-2H3,(H,19,26)/b12-11+/t14-,15-/m0/s1

InChIKey

MRHLRICNGQRBQN-NOQIOLJMSA-N

Compound name

(E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-4-hydroxy-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-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]+	431.21364	197.6
[M+Na]+	453.19558	197.9
[M-H]-	429.19908	193.2
[M+NH4]+	448.24018	201.6
[M+K]+	469.16952	197.4
[M+H-H2O]+	413.20362	189.5
[M+HCOO]-	475.20456	207.5
[M+CH3COO]-	489.22021	230.0
[M+Na-2H]-	451.18103	190.7
[M]+	430.20581	196.7
[M]-	430.20691	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.21364

197.6

[M+Na]+

453.19558

197.9

[M-H]-

429.19908

193.2

[M+NH4]+

448.24018

201.6

[M+K]+

469.16952

197.4

[M+H-H2O]+

413.20362

189.5

[M+HCOO]-

475.20456

207.5

[M+CH3COO]-

489.22021

230.0

[M+Na-2H]-

451.18103

190.7

[M]+

430.20581

196.7

[M]-

430.20691

196.7

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

Chebi:224949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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