PubChemLite - Brn 4622021 (C16H23N5O12)

Structural Information

Molecular Formula

SMILES

C1=C(NC(=O)N1C2C(C(C(O2)C(C(=O)O)NC(=O)C(C(C(COC(=O)N)O)O)N)O)O)C=O

InChI

InChI=1S/C16H23N5O12/c17-6(8(24)5(23)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-1-4(2-22)19-16(21)31/h1-2,5-11,13,23-26H,3,17H2,(H2,18,30)(H,19,31)(H,20,27)(H,28,29)

InChIKey

OSWKWKBETDCHCA-UHFFFAOYSA-N

Compound name

2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	478.14158	207.4
[M+Na]+	500.12352	211.9
[M+NH4]+	495.16812	210.4
[M+K]+	516.09746	208.5
[M-H]-	476.12702	203.2
[M+Na-2H]-	498.10897	218.9
[M]+	477.13375	208.2
[M]-	477.13485	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14158

207.4

[M+Na]+

500.12352

211.9

[M+NH4]+

495.16812

210.4

[M+K]+

516.09746

208.5

[M-H]-

476.12702

203.2

[M+Na-2H]-

498.10897

218.9

[M]+

477.13375

208.2

[M]-

477.13485

208.2

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

Brn 4622021

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe