PubChemLite - Toyocamycin (C12H13N5O4)

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#N

InChI

InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

InChIKey

XOKJUSAYZUAMGJ-WOUKDFQISA-N

Compound name

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

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]+	292.10402	162.2
[M+Na]+	314.08596	173.3
[M-H]-	290.08946	162.1
[M+NH4]+	309.13056	173.0
[M+K]+	330.05990	168.9
[M+H-H2O]+	274.09400	147.8
[M+HCOO]-	336.09494	175.2
[M+CH3COO]-	350.11059	171.1
[M+Na-2H]-	312.07141	162.3
[M]+	291.09619	157.0
[M]-	291.09729	157.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

292.10402

162.2

[M+Na]+

314.08596

173.3

[M-H]-

290.08946

162.1

[M+NH4]+

309.13056

173.0

[M+K]+

330.05990

168.9

[M+H-H2O]+

274.09400

147.8

[M+HCOO]-

336.09494

175.2

[M+CH3COO]-

350.11059

171.1

[M+Na-2H]-

312.07141

162.3

[M]+

291.09619

157.0

[M]-

291.09729

157.0

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

Toyocamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe