PubChemLite - Immucillin g (C11H15N5O4)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O

InChI

InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1

InChIKey

KBIDJCVAURJXFG-PVEDRDFWSA-N

Compound name

2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-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]+	282.11968	162.6
[M+Na]+	304.10162	172.0
[M-H]-	280.10512	159.3
[M+NH4]+	299.14622	173.8
[M+K]+	320.07556	165.3
[M+H-H2O]+	264.10966	155.9
[M+HCOO]-	326.11060	174.9
[M+CH3COO]-	340.12625	171.3
[M+Na-2H]-	302.08707	161.7
[M]+	281.11185	157.0
[M]-	281.11295	157.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

282.11968

162.6

[M+Na]+

304.10162

172.0

[M-H]-

280.10512

159.3

[M+NH4]+

299.14622

173.8

[M+K]+

320.07556

165.3

[M+H-H2O]+

264.10966

155.9

[M+HCOO]-

326.11060

174.9

[M+CH3COO]-

340.12625

171.3

[M+Na-2H]-

302.08707

161.7

[M]+

281.11185

157.0

[M]-

281.11295

157.0

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

Immucillin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe