CID 3010297

Alanine, n-[[[(2s,5r)-5-(1h-benzimidazol-1-yl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

Molecular Formula
C22H24N3O6P
SMILES
CC(C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=NC3=CC=CC=C32)OC4=CC=CC=C4
InChI
InChI=1S/C22H24N3O6P/c1-16(22(26)28-2)24-32(27,31-17-8-4-3-5-9-17)29-14-18-12-13-21(30-18)25-15-23-19-10-6-7-11-20(19)25/h3-13,15-16,18,21H,14H2,1-2H3,(H,24,27)/t16?,18-,21+,32?/m0/s1
InChIKey
VVWQJKPYPXEYJN-TXPIIOCCSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(benzimidazol-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.14026 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.14754 203.5
[M+Na]+ 480.12948 207.1
[M-H]- 456.13298 211.4
[M+NH4]+ 475.17408 211.3
[M+K]+ 496.10342 207.0
[M+H-H2O]+ 440.13752 191.6
[M+HCOO]- 502.13846 227.5
[M+CH3COO]- 516.15411 231.5
[M+Na-2H]- 478.11493 202.7
[M]+ 457.13971 209.8
[M]- 457.14081 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.