PubChemLite - Mbc-11 (C11H20N3O14P3)

Structural Information

Molecular Formula

SMILES

CC(O)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C11H20N3O14P3/c1-11(18,29(19,20)21)30(22,23)28-31(24,25)26-4-5-7(15)8(16)9(27-5)14-3-2-6(12)13-10(14)17/h2-3,5,7-9,15-16,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t5-,7-,8+,9-,11?/m1/s1

InChIKey

HUIKCRXUQCSUJS-ZLRZYOKSSA-N

Compound name

[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-1-hydroxyethyl]phosphonic 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]+	512.02308	192.1
[M+Na]+	534.00502	196.9
[M-H]-	510.00852	189.7
[M+NH4]+	529.04962	192.5
[M+K]+	549.97896	191.7
[M+H-H2O]+	494.01306	178.5
[M+HCOO]-	556.01400	195.4
[M+CH3COO]-	570.02965	230.2
[M+Na-2H]-	531.99047	196.3
[M]+	511.01525	181.8
[M]-	511.01635	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.02308

192.1

[M+Na]+

534.00502

196.9

[M-H]-

510.00852

189.7

[M+NH4]+

529.04962

192.5

[M+K]+

549.97896

191.7

[M+H-H2O]+

494.01306

178.5

[M+HCOO]-

556.01400

195.4

[M+CH3COO]-

570.02965

230.2

[M+Na-2H]-

531.99047

196.3

[M]+

511.01525

181.8

[M]-

511.01635

181.8

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

Mbc-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe