PubChemLite - Ayfrizqnaqivkc-jgvffnpusa-n (C11H17F2N2O12P3)

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)(O)OP(=O)(O)O

InChI

InChI=1S/C11H17F2N2O12P3/c1-6-5-15(10(17)14-9(6)16)8-3-2-7(25-8)4-11(12,13)28(18,19)26-30(23,24)27-29(20,21)22/h5,7-8H,2-4H2,1H3,(H,18,19)(H,23,24)(H,14,16,17)(H2,20,21,22)/t7-,8+/m0/s1

InChIKey

AYFRIZQNAQIVKC-JGVFFNPUSA-N

Compound name

[1,1-difluoro-2-[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic 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]+	501.00353	197.9
[M+Na]+	522.98547	200.0
[M-H]-	498.98897	188.6
[M+NH4]+	518.03007	186.2
[M+K]+	538.95941	203.1
[M+H-H2O]+	482.99351	183.7
[M+HCOO]-	544.99445	211.6
[M+CH3COO]-	559.01010	225.2
[M+Na-2H]-	520.97092	201.8
[M]+	499.99570	179.1
[M]-	499.99680	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.00353

197.9

[M+Na]+

522.98547

200.0

[M-H]-

498.98897

188.6

[M+NH4]+

518.03007

186.2

[M+K]+

538.95941

203.1

[M+H-H2O]+

482.99351

183.7

[M+HCOO]-

544.99445

211.6

[M+CH3COO]-

559.01010

225.2

[M+Na-2H]-

520.97092

201.8

[M]+

499.99570

179.1

[M]-

499.99680

179.1

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

Ayfrizqnaqivkc-jgvffnpusa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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