PubChemLite - 100100-62-7 (C16H16IN2O7P)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H](COP(=O)(O2)OCC3=CC=CC=C3)O[C@H]1N4C=C(C(=O)NC4=O)I

InChI

InChI=1S/C16H16IN2O7P/c17-11-7-19(16(21)18-15(11)20)14-6-12-13(25-14)9-24-27(22,26-12)23-8-10-4-2-1-3-5-10/h1-5,7,12-14H,6,8-9H2,(H,18,20,21)/t12-,13+,14+,27?/m0/s1

InChIKey

NGBTVJVZNZFPLC-KCSNQXNZSA-N

Compound name

1-[(4aR,6R,7aS)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-iodopyrimidine-2,4-dione

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]+	506.98128	194.7
[M+Na]+	528.96322	195.4
[M-H]-	504.96672	194.7
[M+NH4]+	524.00782	198.2
[M+K]+	544.93716	201.3
[M+H-H2O]+	488.97126	179.7
[M+HCOO]-	550.97220	208.3
[M+CH3COO]-	564.98785	222.3
[M+Na-2H]-	526.94867	183.6
[M]+	505.97345	194.1
[M]-	505.97455	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.98128

194.7

[M+Na]+

528.96322

195.4

[M-H]-

504.96672

194.7

[M+NH4]+

524.00782

198.2

[M+K]+

544.93716

201.3

[M+H-H2O]+

488.97126

179.7

[M+HCOO]-

550.97220

208.3

[M+CH3COO]-

564.98785

222.3

[M+Na-2H]-

526.94867

183.6

[M]+

505.97345

194.1

[M]-

505.97455

194.1

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

100100-62-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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