CID 6479036

Methyl 4-[[[(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]butanoate

Structural Information

Molecular Formula
C25H37N6O10PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCCCC(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C25H37N6O10PS/c1-17-15-31(24(36)30(22(17)34)10-7-11-32)20-14-18(28-29-26)19(41-20)16-40-42(37,27-9-6-8-21(33)38-5)39-12-13-43-23(35)25(2,3)4/h7,10-11,15,18-20H,6,8-9,12-14,16H2,1-5H3,(H,27,37)/b10-7+/t18-,19+,20+,42?/m0/s1
InChIKey
YXWPZHSTZRMBKL-WXNCCQJJSA-N
Compound name
methyl 4-[[[(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]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.20294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.21022 252.1
[M+Na]+ 667.19216 269.1
[M-H]- 643.19566 264.7
[M+NH4]+ 662.23676 268.4
[M+K]+ 683.16610 258.0
[M+H-H2O]+ 627.20020 240.3
[M+HCOO]- 689.20114 279.3
[M+CH3COO]- 703.21679 267.1
[M+Na-2H]- 665.17761 239.9
[M]+ 644.20239 247.9
[M]- 644.20349 247.9
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.