CID 369229

Nsc640957

Structural Information

Molecular Formula
C35H43N3O8
SMILES
COC(=O)C1=CC(=C(N=C1CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)CC(=O)C(=O)NC5C6CC7CC(C6)CC5C7)C(=O)OC
InChI
InChI=1S/C35H43N3O8/c1-45-34(43)24-13-25(35(44)46-2)27(15-29(40)33(42)38-31-22-9-18-4-19(11-22)12-23(31)10-18)36-26(24)14-28(39)32(41)37-30-20-5-16-3-17(7-20)8-21(30)6-16/h13,16-23,30-31H,3-12,14-15H2,1-2H3,(H,37,41)(H,38,42)
InChIKey
HQYGAVJIPOCBLI-UHFFFAOYSA-N
Compound name
dimethyl 2,6-bis[3-(2-adamantylamino)-2,3-dioxopropyl]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.305 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.31228 213.8
[M+Na]+ 656.29422 197.0
[M-H]- 632.29772 200.5
[M+NH4]+ 651.33882 217.5
[M+K]+ 672.26816 198.9
[M+H-H2O]+ 616.30226 201.4
[M+HCOO]- 678.30320 195.2
[M+CH3COO]- 692.31885 207.4
[M+Na-2H]- 654.27967 215.4
[M]+ 633.30445 212.8
[M]- 633.30555 212.8
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.