CID 482151

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

Structural Information

Molecular Formula
C25H31N8O8P
SMILES
CC1CN(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)OCCC#N)N=[N+]=[N-]
InChI
InChI=1S/C25H31N8O8P/c1-15-13-33(25(36)29-23(15)34)22-11-19(30-32-27)21(41-22)14-40-42(37,39-9-5-8-26)31-20(24(35)38-2)10-16-12-28-18-7-4-3-6-17(16)18/h3-4,6-7,12,15,19-22,28H,5,9-11,13-14H2,1-2H3,(H,31,37)(H,29,34,36)/t15?,19-,20-,21+,22+,42?/m0/s1
InChIKey
UVJKMQZDRMJFSL-OSHIHWHVSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-(2-cyanoethoxy)phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.20026 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.20754 226.5
[M+Na]+ 625.18948 225.6
[M-H]- 601.19298 229.0
[M+NH4]+ 620.23408 224.5
[M+K]+ 641.16342 219.4
[M+H-H2O]+ 585.19752 211.0
[M+HCOO]- 647.19846 241.8
[M+CH3COO]- 661.21411 262.4
[M+Na-2H]- 623.17493 263.5
[M]+ 602.19971 218.8
[M]- 602.20081 218.8
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.