PubChemLite - 38621-52-2 (C17H29N7O8)

Structural Information

Molecular Formula

SMILES

CNCC(=O)N(C)C1C(C(C(OC1NC2=NC3C(N2)C(CNC3=O)O)CO)OC(=O)N)O

InChI

InChI=1S/C17H29N7O8/c1-19-4-8(27)24(2)11-12(28)13(32-16(18)30)7(5-25)31-15(11)23-17-21-9-6(26)3-20-14(29)10(9)22-17/h6-7,9-13,15,19,25-26,28H,3-5H2,1-2H3,(H2,18,30)(H,20,29)(H2,21,22,23)

InChIKey

UVPMSKRAZBXYRJ-UHFFFAOYSA-N

Compound name

[4-hydroxy-2-(hydroxymethyl)-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]-5-[methyl-[2-(methylamino)acetyl]amino]oxan-3-yl] carbamate

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]+	460.21504	208.5
[M+Na]+	482.19698	207.6
[M-H]-	458.20048	198.8
[M+NH4]+	477.24158	207.1
[M+K]+	498.17092	209.3
[M+H-H2O]+	442.20502	194.0
[M+HCOO]-	504.20596	209.3
[M+CH3COO]-	518.22161	240.0
[M+Na-2H]-	480.18243	225.0
[M]+	459.20721	217.4
[M]-	459.20831	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21504

208.5

[M+Na]+

482.19698

207.6

[M-H]-

458.20048

198.8

[M+NH4]+

477.24158

207.1

[M+K]+

498.17092

209.3

[M+H-H2O]+

442.20502

194.0

[M+HCOO]-

504.20596

209.3

[M+CH3COO]-

518.22161

240.0

[M+Na-2H]-

480.18243

225.0

[M]+

459.20721

217.4

[M]-

459.20831

217.4

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

38621-52-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe