PubChemLite - Gkgpsjdidqiagy-jgvffnpusa-n (C11H18F2N3O11P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CC(F)(F)P(=O)(O)OP(=O)(NP(=O)(O)O)O

InChI

InChI=1S/C11H18F2N3O11P3/c1-6-5-16(10(18)14-9(6)17)8-3-2-7(26-8)4-11(12,13)28(19,20)27-30(24,25)15-29(21,22)23/h5,7-8H,2-4H2,1H3,(H,19,20)(H,14,17,18)(H4,15,21,22,23,24,25)/t7-,8+/m0/s1

InChIKey

GKGPSJDIDQIAGY-JGVFFNPUSA-N

Compound name

[[[[1,1-difluoro-2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]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]+	500.01952	199.8
[M+Na]+	522.00146	201.2
[M-H]-	498.00496	192.7
[M+NH4]+	517.04606	183.1
[M+K]+	537.97540	203.7
[M+H-H2O]+	482.00950	185.4
[M+HCOO]-	544.01044	208.4
[M+CH3COO]-	558.02609	228.4
[M+Na-2H]-	519.98691	198.3
[M]+	499.01169	197.0
[M]-	499.01279	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.01952

199.8

[M+Na]+

522.00146

201.2

[M-H]-

498.00496

192.7

[M+NH4]+

517.04606

183.1

[M+K]+

537.97540

203.7

[M+H-H2O]+

482.00950

185.4

[M+HCOO]-

544.01044

208.4

[M+CH3COO]-

558.02609

228.4

[M+Na-2H]-

519.98691

198.3

[M]+

499.01169

197.0

[M]-

499.01279

197.0

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

Gkgpsjdidqiagy-jgvffnpusa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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