CID 6479030

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-(4-hydroxyphenyl)propanoate

Structural Information

Molecular Formula
C30H39N6O11PS
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=C(C=C3)O)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C30H39N6O11PS/c1-19-17-36(29(42)35(26(19)39)11-6-12-37)25-16-22(32-34-31)24(47-25)18-46-48(43,45-13-14-49-28(41)30(2,3)4)33-23(27(40)44-5)15-20-7-9-21(38)10-8-20/h6-12,17,22-25,38H,13-16,18H2,1-5H3,(H,33,43)/b11-6+/t22-,23-,24+,25+,48?/m0/s1
InChIKey
HDULWSUMDANBGJ-PBLRJFNCSA-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-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.2135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.22078 245.9
[M+Na]+ 745.20272 252.7
[M-H]- 721.20622 267.4
[M+NH4]+ 740.24732 270.1
[M+K]+ 761.17666 243.6
[M+H-H2O]+ 705.21076 232.1
[M+HCOO]- 767.21170 280.0
[M+CH3COO]- 781.22735 279.7
[M+Na-2H]- 743.18817 271.3
[M]+ 722.21295 278.2
[M]- 722.21405 278.2
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.