CID 6479029

Methyl (2s)-2-[[[(2s,3s,5r)-3-azido-5-[5-methyl-2,4-dioxo-3-[(e)-3-oxoprop-1-enyl]pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C30H39N6O10PS
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](CC3=CC=CC=C3)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C30H39N6O10PS/c1-20-18-36(29(41)35(26(20)38)12-9-13-37)25-17-22(32-34-31)24(46-25)19-45-47(42,44-14-15-48-28(40)30(2,3)4)33-23(27(39)43-5)16-21-10-7-6-8-11-21/h6-13,18,22-25H,14-17,19H2,1-5H3,(H,33,42)/b12-9+/t22-,23-,24+,25+,47?/m0/s1
InChIKey
YEVZGQGDEGUAMY-GUCRJZKZSA-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-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.2186 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.22588 252.3
[M+Na]+ 729.20782 271.5
[M-H]- 705.21132 265.8
[M+NH4]+ 724.25242 270.3
[M+K]+ 745.18176 259.0
[M+H-H2O]+ 689.21586 249.1
[M+HCOO]- 751.21680 280.7
[M+CH3COO]- 765.23245 278.1
[M+Na-2H]- 727.19327 269.2
[M]+ 706.21805 248.6
[M]- 706.21915 248.6
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.