PubChemLite - [(3r,4s)-1-amino-4-(diaminomethylideneamino)-5,5,6,6-tetrahydroxy-3,4,4a,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]methoxycarbonylsulfamic acid (C10H19N7O9S)

Structural Information

Molecular Formula

SMILES

C1C(C(C2N1C(=N[C@H]([C@@H]2N=C(N)N)COC(=O)NS(=O)(=O)O)N)(O)O)(O)O

InChI

InChI=1S/C10H19N7O9S/c11-6(12)15-4-3(1-26-8(18)16-27(23,24)25)14-7(13)17-2-9(19,20)10(21,22)5(4)17/h3-5,19-22H,1-2H2,(H2,13,14)(H,16,18)(H4,11,12,15)(H,23,24,25)/t3-,4-,5?/m0/s1

InChIKey

CBIAWVDAJZVDSQ-QRHDOFTISA-N

Compound name

[(3R,4S)-1-amino-4-(diaminomethylideneamino)-5,5,6,6-tetrahydroxy-3,4,4a,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]methoxycarbonylsulfamic acid

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]+	414.10378	179.5
[M+Na]+	436.08572	182.6
[M-H]-	412.08922	172.8
[M+NH4]+	431.13032	180.2
[M+K]+	452.05966	182.1
[M+H-H2O]+	396.09376	164.8
[M+HCOO]-	458.09470	183.0
[M+CH3COO]-	472.11035	225.0
[M+Na-2H]-	434.07117	198.6
[M]+	413.09595	192.5
[M]-	413.09705	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.10378

179.5

[M+Na]+

436.08572

182.6

[M-H]-

412.08922

172.8

[M+NH4]+

431.13032

180.2

[M+K]+

452.05966

182.1

[M+H-H2O]+

396.09376

164.8

[M+HCOO]-

458.09470

183.0

[M+CH3COO]-

472.11035

225.0

[M+Na-2H]-

434.07117

198.6

[M]+

413.09595

192.5

[M]-

413.09705

192.5

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

[(3r,4s)-1-amino-4-(diaminomethylideneamino)-5,5,6,6-tetrahydroxy-3,4,4a,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]methoxycarbonylsulfamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe