PubChemLite - 77222-61-8 (C11H16BrN2O14P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C11H16BrN2O14P3/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(26-9)5-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9+/m0/s1

InChIKey

BDKFDDMJXWAXHI-PIXDULNESA-N

Compound name

[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	572.90708	203.2
[M+Na]+	594.88902	207.3
[M-H]-	570.89252	200.8
[M+NH4]+	589.93362	216.8
[M+K]+	610.86296	200.9
[M+H-H2O]+	554.89706	190.4
[M+HCOO]-	616.89800	240.1
[M+CH3COO]-	630.91365	230.0
[M+Na-2H]-	592.87447	204.7
[M]+	571.89925	191.0
[M]-	571.90035	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.90708

203.2

[M+Na]+

594.88902

207.3

[M-H]-

570.89252

200.8

[M+NH4]+

589.93362

216.8

[M+K]+

610.86296

200.9

[M+H-H2O]+

554.89706

190.4

[M+HCOO]-

616.89800

240.1

[M+CH3COO]-

630.91365

230.0

[M+Na-2H]-

592.87447

204.7

[M]+

571.89925

191.0

[M]-

571.90035

191.0

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

77222-61-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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