PubChemLite - Cf-863 (C26H28N3O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](CC3=CC=CC=C3)C(=O)OC)OC4=CC=CC=C4

InChI

InChI=1S/C26H28N3O8P/c1-18-16-29(26(32)27-24(18)30)23-14-13-21(36-23)17-35-38(33,37-20-11-7-4-8-12-20)28-22(25(31)34-2)15-19-9-5-3-6-10-19/h3-14,16,21-23H,15,17H2,1-2H3,(H,28,33)(H,27,30,32)/t21-,22-,23+,38?/m0/s1

InChIKey

XUYFUIBPVTXNAH-UHKHMCPKSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

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]+	542.16868	222.0
[M+Na]+	564.15062	224.0
[M-H]-	540.15412	230.3
[M+NH4]+	559.19522	222.3
[M+K]+	580.12456	223.2
[M+H-H2O]+	524.15866	207.7
[M+HCOO]-	586.15960	242.9
[M+CH3COO]-	600.17525	246.0
[M+Na-2H]-	562.13607	219.4
[M]+	541.16085	226.1
[M]-	541.16195	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.16868

222.0

[M+Na]+

564.15062

224.0

[M-H]-

540.15412

230.3

[M+NH4]+

559.19522

222.3

[M+K]+

580.12456

223.2

[M+H-H2O]+

524.15866

207.7

[M+HCOO]-

586.15960

242.9

[M+CH3COO]-

600.17525

246.0

[M+Na-2H]-

562.13607

219.4

[M]+

541.16085

226.1

[M]-

541.16195

226.1

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

Cf-863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe