PubChemLite - Queuine (C12H15N5O3)

Structural Information

Molecular Formula

SMILES

C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O

InChI

InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1

InChIKey

WYROLENTHWJFLR-ACLDMZEESA-N

Compound name

2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-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]+	278.12478	158.3
[M+Na]+	300.10672	167.6
[M-H]-	276.11022	158.6
[M+NH4]+	295.15132	172.0
[M+K]+	316.08066	161.5
[M+H-H2O]+	260.11476	151.0
[M+HCOO]-	322.11570	177.0
[M+CH3COO]-	336.13135	168.6
[M+Na-2H]-	298.09217	160.4
[M]+	277.11695	154.9
[M]-	277.11805	154.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

278.12478

158.3

[M+Na]+

300.10672

167.6

[M-H]-

276.11022

158.6

[M+NH4]+

295.15132

172.0

[M+K]+

316.08066

161.5

[M+H-H2O]+

260.11476

151.0

[M+HCOO]-

322.11570

177.0

[M+CH3COO]-

336.13135

168.6

[M+Na-2H]-

298.09217

160.4

[M]+

277.11695

154.9

[M]-

277.11805

154.9

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

Queuine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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