CID 6479026

5'-(phenyl methoxyalaninyl)-o-(phenoxy), phosphate

Structural Information

Molecular Formula
C23H27N6O9P
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C23H27N6O9P/c1-15-13-29(23(33)28(21(15)31)10-7-11-30)20-12-18(25-27-24)19(37-20)14-36-39(34,26-16(2)22(32)35-3)38-17-8-5-4-6-9-17/h4-11,13,16,18-20H,12,14H2,1-3H3,(H,26,34)/b10-7+/t16-,18-,19+,20+,39?/m0/s1
InChIKey
BOLVQQYZDWKKHV-JVMKTWJQSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-dioxo-3-[(E)-3-oxoprop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.1577 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.16498 223.2
[M+Na]+ 585.14692 224.4
[M-H]- 561.15042 232.6
[M+NH4]+ 580.19152 224.0
[M+K]+ 601.12086 220.0
[M+H-H2O]+ 545.15496 213.6
[M+HCOO]- 607.15590 250.9
[M+CH3COO]- 621.17155 254.7
[M+Na-2H]- 583.13237 226.8
[M]+ 562.15715 227.1
[M]- 562.15825 227.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.