PubChemLite - [5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1h-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-yl] carbamate (C20H36N8O7)

Structural Information

Molecular Formula

SMILES

CN1CCC2C(C1=O)N=C(N2)NC3C(C(C(C(O3)CO)O)OC(=O)N)NC(=O)CC(CCCN)N

InChI

InChI=1S/C20H36N8O7/c1-28-6-4-10-13(18(28)32)26-20(24-10)27-17-14(25-12(30)7-9(22)3-2-5-21)16(35-19(23)33)15(31)11(8-29)34-17/h9-11,13-17,29,31H,2-8,21-22H2,1H3,(H2,23,33)(H,25,30)(H2,24,26,27)

InChIKey

UPTGLQHELMHPNC-UHFFFAOYSA-N

Compound name

[5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-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]+	501.27798	218.5
[M+Na]+	523.25992	217.6
[M-H]-	499.26342	208.7
[M+NH4]+	518.30452	217.3
[M+K]+	539.23386	220.4
[M+H-H2O]+	483.26796	202.5
[M+HCOO]-	545.26890	219.2
[M+CH3COO]-	559.28455	253.0
[M+Na-2H]-	521.24537	237.3
[M]+	500.27015	230.1
[M]-	500.27125	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.27798

218.5

[M+Na]+

523.25992

217.6

[M-H]-

499.26342

208.7

[M+NH4]+

518.30452

217.3

[M+K]+

539.23386

220.4

[M+H-H2O]+

483.26796

202.5

[M+HCOO]-

545.26890

219.2

[M+CH3COO]-

559.28455

253.0

[M+Na-2H]-

521.24537

237.3

[M]+

500.27015

230.1

[M]-

500.27125

230.1

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

[5-(3,6-diaminohexanoylamino)-3-hydroxy-2-(hydroxymethyl)-6-[(5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1h-imidazo[4,5-c]pyridin-2-yl)amino]oxan-4-yl] carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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