PubChemLite - Dtxsid501026402 (C21H23F3N3O9P)

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)OC(F)(F)F

InChI

InChI=1S/C21H23F3N3O9P/c1-12-10-27(20(30)25-18(12)28)17-9-8-16(34-17)11-33-37(31,26-13(2)19(29)32-3)36-15-6-4-14(5-7-15)35-21(22,23)24/h4-10,13,16-17H,11H2,1-3H3,(H,26,31)(H,25,28,30)/t13-,16-,17+,37?/m0/s1

InChIKey

ZDJPOVRGJJAEJA-PRXFGPCXSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-[4-(trifluoromethoxy)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]+	550.11968	217.2
[M+Na]+	572.10162	221.6
[M-H]-	548.10512	219.4
[M+NH4]+	567.14622	218.2
[M+K]+	588.07556	222.0
[M+H-H2O]+	532.10966	202.8
[M+HCOO]-	594.11060	234.2
[M+CH3COO]-	608.12625	246.4
[M+Na-2H]-	570.08707	215.2
[M]+	549.11185	220.7
[M]-	549.11295	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.11968

217.2

[M+Na]+

572.10162

221.6

[M-H]-

548.10512

219.4

[M+NH4]+

567.14622

218.2

[M+K]+

588.07556

222.0

[M+H-H2O]+

532.10966

202.8

[M+HCOO]-

594.11060

234.2

[M+CH3COO]-

608.12625

246.4

[M+Na-2H]-

570.08707

215.2

[M]+

549.11185

220.7

[M]-

549.11295

220.7

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

Dtxsid501026402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe