PubChemLite - 115365-40-7 (C21H27ClN3O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CP(=O)(NC1=CC=CC=C1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)CCCl)O

InChI

InChI=1S/C21H27ClN3O8P/c1-2-31-19(27)13-34(30,24-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)20(28)23-21(25)29/h3-7,11,16-18,26H,2,8-10,12-13H2,1H3,(H,24,30)(H,23,28,29)/t16-,17+,18+,34?/m0/s1

InChIKey

BPMAKFMGKAGESO-QJWXHWFKSA-N

Compound name

ethyl 2-[anilino-[[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]acetate

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]+	516.12972	213.4
[M+Na]+	538.11166	217.5
[M-H]-	514.11516	217.7
[M+NH4]+	533.15626	216.4
[M+K]+	554.08560	214.9
[M+H-H2O]+	498.11970	201.8
[M+HCOO]-	560.12064	228.8
[M+CH3COO]-	574.13629	237.5
[M+Na-2H]-	536.09711	210.3
[M]+	515.12189	219.3
[M]-	515.12299	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.12972

213.4

[M+Na]+

538.11166

217.5

[M-H]-

514.11516

217.7

[M+NH4]+

533.15626

216.4

[M+K]+

554.08560

214.9

[M+H-H2O]+

498.11970

201.8

[M+HCOO]-

560.12064

228.8

[M+CH3COO]-

574.13629

237.5

[M+Na-2H]-

536.09711

210.3

[M]+

515.12189

219.3

[M]-

515.12299

219.3

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

115365-40-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe