PubChemLite - Carbamoyl adenylate(1-) (C11H15N6O8P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)N)O)O)N

InChI

InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1

InChIKey

CHSNPOFVFYPELH-KQYNXXCUSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] carbamate

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]+	391.07618	178.8
[M+Na]+	413.05812	184.5
[M-H]-	389.06162	178.2
[M+NH4]+	408.10272	184.9
[M+K]+	429.03206	185.4
[M+H-H2O]+	373.06616	168.9
[M+HCOO]-	435.06710	197.6
[M+CH3COO]-	449.08275	216.3
[M+Na-2H]-	411.04357	178.3
[M]+	390.06835	180.2
[M]-	390.06945	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.07618

178.8

[M+Na]+

413.05812

184.5

[M-H]-

389.06162

178.2

[M+NH4]+

408.10272

184.9

[M+K]+

429.03206

185.4

[M+H-H2O]+

373.06616

168.9

[M+HCOO]-

435.06710

197.6

[M+CH3COO]-

449.08275

216.3

[M+Na-2H]-

411.04357

178.3

[M]+

390.06835

180.2

[M]-

390.06945

180.2

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

Carbamoyl adenylate(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe