PubChemLite - Nsc663607 (C23H37FN2O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCOC)F

InChI

InChI=1S/C23H37FN2O6/c1-17-15-26(23(29)25-22(17)28)20-14-18(24)19(32-20)16-31-21(27)12-10-8-6-4-3-5-7-9-11-13-30-2/h15,18-20H,3-14,16H2,1-2H3,(H,25,28,29)/t18-,19+,20+/m0/s1

InChIKey

IRYNVQBDHKBTAU-XUVXKRRUSA-N

Compound name

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-methoxydodecanoate

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]+	457.27086	211.0
[M+Na]+	479.25280	215.4
[M-H]-	455.25630	211.8
[M+NH4]+	474.29740	216.9
[M+K]+	495.22674	211.7
[M+H-H2O]+	439.26084	200.5
[M+HCOO]-	501.26178	224.6
[M+CH3COO]-	515.27743	231.5
[M+Na-2H]-	477.23825	205.3
[M]+	456.26303	217.5
[M]-	456.26413	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.27086

211.0

[M+Na]+

479.25280

215.4

[M-H]-

455.25630

211.8

[M+NH4]+

474.29740

216.9

[M+K]+

495.22674

211.7

[M+H-H2O]+

439.26084

200.5

[M+HCOO]-

501.26178

224.6

[M+CH3COO]-

515.27743

231.5

[M+Na-2H]-

477.23825

205.3

[M]+

456.26303

217.5

[M]-

456.26413

217.5

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

Nsc663607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe