CID 3010295

.beta.-d-erythro-pentofuranose, 1-(3-nitro-1h-pyrrole)-2-deoxy-5-o-[[(2-methoxy-1-methyl-2-oxoethyl)amino]phenoxyphosphinyl]-

Structural Information

Molecular Formula
C19H24N3O9P
SMILES
CC(C(=O)OC)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=C2)[N+](=O)[O-])O)OC3=CC=CC=C3
InChI
InChI=1S/C19H24N3O9P/c1-13(19(24)28-2)20-32(27,31-15-6-4-3-5-7-15)29-12-17-16(23)10-18(30-17)21-9-8-14(11-21)22(25)26/h3-9,11,13,16-18,23H,10,12H2,1-2H3,(H,20,27)/t13?,16-,17+,18+,32?/m0/s1
InChIKey
MTZKJINIVVDNSB-RBDJWQSSSA-N
Compound name
methyl 2-[[[(2R,3S,5R)-3-hydroxy-5-(3-nitropyrrol-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.12503 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.13231 199.3
[M+Na]+ 492.11425 198.7
[M-H]- 468.11775 206.1
[M+NH4]+ 487.15885 205.3
[M+K]+ 508.08819 196.5
[M+H-H2O]+ 452.12229 193.4
[M+HCOO]- 514.12323 222.8
[M+CH3COO]- 528.13888 224.9
[M+Na-2H]- 490.09970 201.0
[M]+ 469.12448 200.9
[M]- 469.12558 200.9
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.