PubChemLite - Fmdp-fmdp (C16H22N4O9)

Structural Information

Molecular Formula

SMILES

COC(=O)/C=C/C(=O)NCC(C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O)N

InChI

InChI=1S/C16H22N4O9/c1-28-13(23)5-3-11(21)18-7-9(17)15(25)20-10(16(26)27)8-19-12(22)4-6-14(24)29-2/h3-6,9-10H,7-8,17H2,1-2H3,(H,18,21)(H,19,22)(H,20,25)(H,26,27)/b5-3+,6-4+

InChIKey

GMZICTIETPUELS-GGWOSOGESA-N

Compound name

2-[[2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

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]+	415.14595	198.3
[M+Na]+	437.12789	213.4
[M-H]-	413.13139	213.6
[M+NH4]+	432.17249	208.4
[M+K]+	453.10183	202.7
[M+H-H2O]+	397.13593	199.6
[M+HCOO]-	459.13687	192.5
[M+CH3COO]-	473.15252	230.9
[M+Na-2H]-	435.11334	193.5
[M]+	414.13812	188.2
[M]-	414.13922	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.14595

198.3

[M+Na]+

437.12789

213.4

[M-H]-

413.13139

213.6

[M+NH4]+

432.17249

208.4

[M+K]+

453.10183

202.7

[M+H-H2O]+

397.13593

199.6

[M+HCOO]-

459.13687

192.5

[M+CH3COO]-

473.15252

230.9

[M+Na-2H]-

435.11334

193.5

[M]+

414.13812

188.2

[M]-

414.13922

188.2

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

Fmdp-fmdp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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