CID 10371152

1-adamantylmethyl 2-[[(2r,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-1,3-dioxo-isoindoline-5-carboxylate

Structural Information

Molecular Formula
C30H32N6O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)OCC56CC7CC(C5)CC(C7)C6)N=[N+]=[N-]
InChI
InChI=1S/C30H32N6O7/c1-15-12-35(29(41)32-25(15)37)24-8-22(33-34-31)23(43-24)13-36-26(38)20-3-2-19(7-21(20)27(36)39)28(40)42-14-30-9-16-4-17(10-30)6-18(5-16)11-30/h2-3,7,12,16-18,22-24H,4-6,8-11,13-14H2,1H3,(H,32,37,41)/t16?,17?,18?,22-,23+,24+,30?/m0/s1
InChIKey
IIMWDOIOZFEPMD-MSPADBRWSA-N
Compound name
1-adamantylmethyl 2-[[(2R,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2333 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24058 211.4
[M+Na]+ 611.22252 208.9
[M-H]- 587.22602 213.8
[M+NH4]+ 606.26712 218.1
[M+K]+ 627.19646 202.1
[M+H-H2O]+ 571.23056 203.7
[M+HCOO]- 633.23150 213.5
[M+CH3COO]- 647.24715 263.8
[M+Na-2H]- 609.20797 216.7
[M]+ 588.23275 211.5
[M]- 588.23385 211.5
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.