PubChemLite - Sangivamycin (C12H15N5O5)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N

InChI

InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

InChIKey

OBZJZDHRXBKKTJ-JTFADIMSSA-N

Compound name

4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	310.11461	167.2
[M+Na]+	332.09655	176.1
[M-H]-	308.10005	169.1
[M+NH4]+	327.14115	178.6
[M+K]+	348.07049	173.4
[M+H-H2O]+	292.10459	160.1
[M+HCOO]-	354.10553	183.6
[M+CH3COO]-	368.12118	204.0
[M+Na-2H]-	330.08200	166.6
[M]+	309.10678	166.5
[M]-	309.10788	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.11461

167.2

[M+Na]+

332.09655

176.1

[M-H]-

308.10005

169.1

[M+NH4]+

327.14115

178.6

[M+K]+

348.07049

173.4

[M+H-H2O]+

292.10459

160.1

[M+HCOO]-

354.10553

183.6

[M+CH3COO]-

368.12118

204.0

[M+Na-2H]-

330.08200

166.6

[M]+

309.10678

166.5

[M]-

309.10788

166.5

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

Sangivamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe