CID 3006507

(s)-2-{[(2s,3s,5r)-3-azido-5-(5-methyl-3-octyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester

Structural Information

Molecular Formula
C28H41N6O8P
SMILES
CCCCCCCCN1C(=O)C(=CN(C1=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-])C
InChI
InChI=1S/C28H41N6O8P/c1-5-6-7-8-9-13-16-33-26(35)20(2)18-34(28(33)37)25-17-23(30-32-29)24(41-25)19-40-43(38,31-21(3)27(36)39-4)42-22-14-11-10-12-15-22/h10-12,14-15,18,21,23-25H,5-9,13,16-17,19H2,1-4H3,(H,31,38)/t21-,23-,24+,25+,43?/m0/s1
InChIKey
LXYLAVHYPAFQQS-CJHAXKMBSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-3-octyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.27234 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27962 246.1
[M+Na]+ 643.26156 244.8
[M-H]- 619.26506 254.5
[M+NH4]+ 638.30616 256.1
[M+K]+ 659.23550 240.0
[M+H-H2O]+ 603.26960 235.6
[M+HCOO]- 665.27054 272.8
[M+CH3COO]- 679.28619 269.0
[M+Na-2H]- 641.24701 246.8
[M]+ 620.27179 251.8
[M]- 620.27289 251.8
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.