PubChemLite - Whi-10 (C20H24FN6O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)F)N=[N+]=[N-]

InChI

InChI=1S/C20H24FN6O8P/c1-11-9-27(20(30)23-18(11)28)17-8-15(24-26-22)16(34-17)10-33-36(31,25-12(2)19(29)32-3)35-14-6-4-13(21)5-7-14/h4-7,9,12,15-17H,8,10H2,1-3H3,(H,25,31)(H,23,28,30)/t12-,15-,16+,17+,36?/m0/s1

InChIKey

JBFRXGUHTHUTBX-CXRKLNNMSA-N

Compound name

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate

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]+	527.14504	212.3
[M+Na]+	549.12698	214.3
[M-H]-	525.13048	219.6
[M+NH4]+	544.17158	214.3
[M+K]+	565.10092	209.6
[M+H-H2O]+	509.13502	202.6
[M+HCOO]-	571.13596	238.2
[M+CH3COO]-	585.15161	246.5
[M+Na-2H]-	547.11243	215.9
[M]+	526.13721	212.9
[M]-	526.13831	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.14504

212.3

[M+Na]+

549.12698

214.3

[M-H]-

525.13048

219.6

[M+NH4]+

544.17158

214.3

[M+K]+

565.10092

209.6

[M+H-H2O]+

509.13502

202.6

[M+HCOO]-

571.13596

238.2

[M+CH3COO]-

585.15161

246.5

[M+Na-2H]-

547.11243

215.9

[M]+

526.13721

212.9

[M]-

526.13831

212.9

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

Whi-10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe