CID 469060

Methyl (2s)-2-[((2-cyanoethoxy){[3-(diazoazamvinyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-2-yl]methoxy}carbonyl)amino]-3-indol-3-ylpropanoatei

Structural Information

Molecular Formula
C25H29N8O8P
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)OCCC#N)N=[N+]=[N-]
InChI
InChI=1S/C25H29N8O8P/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/h3-4,6-7,12-13,19-22,28H,5,9-11,14H2,1-2H3,(H,31,37)(H,29,34,36)/t19-,20-,21+,22+,42?/m0/s1
InChIKey
LAUPZWJCAHDSFU-YNFPKLKPSA-N
Compound name
methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-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

0
References

0
Patents

600.1846 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.19188 230.5
[M+Na]+ 623.17382 231.6
[M-H]- 599.17732 233.8
[M+NH4]+ 618.21842 228.6
[M+K]+ 639.14776 225.2
[M+H-H2O]+ 583.18186 214.2
[M+HCOO]- 645.18280 249.1
[M+CH3COO]- 659.19845 261.2
[M+Na-2H]- 621.15927 260.8
[M]+ 600.18405 225.9
[M]- 600.18515 225.9
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.