PubChemLite - Chembl4585169 (C21H23F3N3O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23F3N3O8P/c1-12-10-27(20(30)25-18(12)28)17-9-8-16(34-17)11-33-36(31,26-13(2)19(29)32-3)35-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16-17H,11H2,1-3H3,(H,26,31)(H,25,28,30)/t13-,16-,17+,36?/m0/s1

InChIKey

XSTNINKZHITLOZ-MTTXXRTRSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]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]+	534.12478	216.1
[M+Na]+	556.10672	221.0
[M-H]-	532.11022	218.4
[M+NH4]+	551.15132	218.0
[M+K]+	572.08066	220.4
[M+H-H2O]+	516.11476	201.9
[M+HCOO]-	578.11570	233.0
[M+CH3COO]-	592.13135	244.1
[M+Na-2H]-	554.09217	213.6
[M]+	533.11695	218.4
[M]-	533.11805	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.12478

216.1

[M+Na]+

556.10672

221.0

[M-H]-

532.11022

218.4

[M+NH4]+

551.15132

218.0

[M+K]+

572.08066

220.4

[M+H-H2O]+

516.11476

201.9

[M+HCOO]-

578.11570

233.0

[M+CH3COO]-

592.13135

244.1

[M+Na-2H]-

554.09217

213.6

[M]+

533.11695

218.4

[M]-

533.11805

218.4

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

Chembl4585169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe