PubChemLite - Antibiotic 35391 rp (C15H21N7O4)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](C(=O)N[C@@H]1C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N

InChI

InChI=1S/C15H21N7O4/c16-7-2-1-6(21-14(7)25)3-8-10(23)11(24)15(26-8)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,1-3,16H2,(H,21,25)(H2,17,18,19)/t6-,7-,8+,10+,11+,15+/m0/s1

InChIKey

BWDKBEBWUPIWNC-RILBKXJMSA-N

Compound name

(3S,6S)-3-amino-6-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]piperidin-2-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]+	364.17278	185.1
[M+Na]+	386.15472	192.5
[M-H]-	362.15822	187.1
[M+NH4]+	381.19932	191.3
[M+K]+	402.12866	187.4
[M+H-H2O]+	346.16276	175.9
[M+HCOO]-	408.16370	195.7
[M+CH3COO]-	422.17935	192.3
[M+Na-2H]-	384.14017	181.9
[M]+	363.16495	179.7
[M]-	363.16605	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.17278

185.1

[M+Na]+

386.15472

192.5

[M-H]-

362.15822

187.1

[M+NH4]+

381.19932

191.3

[M+K]+

402.12866

187.4

[M+H-H2O]+

346.16276

175.9

[M+HCOO]-

408.16370

195.7

[M+CH3COO]-

422.17935

192.3

[M+Na-2H]-

384.14017

181.9

[M]+

363.16495

179.7

[M]-

363.16605

179.7

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

Antibiotic 35391 rp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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