PubChemLite - Gougerotin (C16H25N7O8)

Structural Information

Molecular Formula

SMILES

CNCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9+,10+,11-,12+,15-/m1/s1

InChIKey

AMNAZJFEONUVTD-QJHHURCWSA-N

Compound name

(2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-3-[[(2R)-3-hydroxy-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]oxane-2-carboxamide

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]+	444.18373	198.8
[M+Na]+	466.16567	199.7
[M+NH4]+	461.21027	196.7
[M+K]+	482.13961	203.3
[M-H]-	442.16917	197.7
[M+Na-2H]-	464.15112	195.0
[M]+	443.17590	197.1
[M]-	443.17700	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18373

198.8

[M+Na]+

466.16567

199.7

[M+NH4]+

461.21027

196.7

[M+K]+

482.13961

203.3

[M-H]-

442.16917

197.7

[M+Na-2H]-

464.15112

195.0

[M]+

443.17590

197.1

[M]-

443.17700

197.1

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

Gougerotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe