CID 469061

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

Structural Information

Molecular Formula
C23H28N7O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)OC)N=[N+]=[N-]
InChI
InChI=1S/C23H28N7O8P/c1-13-11-30(23(33)26-21(13)31)20-9-17(27-29-24)19(38-20)12-37-39(34,36-3)28-18(22(32)35-2)8-14-10-25-16-7-5-4-6-15(14)16/h4-7,10-11,17-20,25H,8-9,12H2,1-3H3,(H,28,34)(H,26,31,33)/t17-,18-,19+,20+,39?/m0/s1
InChIKey
OKSYVILRXYWJLH-BGMWNSNTSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1737 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.18098 220.0
[M+Na]+ 584.16292 220.7
[M-H]- 560.16642 227.7
[M+NH4]+ 579.20752 221.0
[M+K]+ 600.13686 215.7
[M+H-H2O]+ 544.17096 211.7
[M+HCOO]- 606.17190 244.5
[M+CH3COO]- 620.18755 250.5
[M+Na-2H]- 582.14837 224.5
[M]+ 561.17315 221.6
[M]- 561.17425 221.6
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.