PubChemLite - 117626-84-3 (C12H18IN2O9P)

Structural Information

Molecular Formula

SMILES

C1=C(C(NC(=O)C1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O)N)I

InChI

InChI=1S/C12H18IN2O9P/c13-5-1-4(12(20)15-11(5)14)10-9(19)8(18)6(24-10)2-23-25(21,22)3-7(16)17/h1,4,6,8-11,18-19H,2-3,14H2,(H,15,20)(H,16,17)(H,21,22)/t4?,6-,8-,9+,10+,11?/m1/s1

InChIKey

MFNFWLKYQFFJSF-MZYLLPMKSA-N

Compound name

2-[[(2R,3S,4S,5S)-5-(2-amino-3-iodo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic 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]+	492.98674	202.3
[M+Na]+	514.96868	198.5
[M-H]-	490.97218	193.6
[M+NH4]+	510.01328	204.7
[M+K]+	530.94262	203.6
[M+H-H2O]+	474.97672	190.2
[M+HCOO]-	536.97766	211.7
[M+CH3COO]-	550.99331	218.1
[M+Na-2H]-	512.95413	184.9
[M]+	491.97891	196.1
[M]-	491.98001	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.98674

202.3

[M+Na]+

514.96868

198.5

[M-H]-

490.97218

193.6

[M+NH4]+

510.01328

204.7

[M+K]+

530.94262

203.6

[M+H-H2O]+

474.97672

190.2

[M+HCOO]-

536.97766

211.7

[M+CH3COO]-

550.99331

218.1

[M+Na-2H]-

512.95413

184.9

[M]+

491.97891

196.1

[M]-

491.98001

196.1

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

117626-84-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe