PubChemLite - Dehydrocoformycin(1+) (C11H15N4O5)

Structural Information

Molecular Formula

SMILES

C1C(=O)C2=C(NC=N1)[N+](=CN2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/p+1/t6-,8-,9-,11-/m1/s1

InChIKey

KTJBZZQXMDSXRU-PNHWDRBUSA-O

Compound name

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-imidazo[4,5-d][1,3]diazepin-3-ium-8-one

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]+	284.11153	164.8
[M+Na]+	306.09347	171.1
[M-H]-	282.09697	164.5
[M+NH4]+	301.13807	174.2
[M+K]+	322.06741	165.9
[M+H-H2O]+	266.10151	158.0
[M+HCOO]-	328.10245	174.1
[M+CH3COO]-	342.11810	182.5
[M+Na-2H]-	304.07892	166.3
[M]+	283.10370	156.8
[M]-	283.10480	156.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

284.11153

164.8

[M+Na]+

306.09347

171.1

[M-H]-

282.09697

164.5

[M+NH4]+

301.13807

174.2

[M+K]+

322.06741

165.9

[M+H-H2O]+

266.10151

158.0

[M+HCOO]-

328.10245

174.1

[M+CH3COO]-

342.11810

182.5

[M+Na-2H]-

304.07892

166.3

[M]+

283.10370

156.8

[M]-

283.10480

156.8

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

Dehydrocoformycin(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe