CID 394530

Nsc698075

Structural Information

Molecular Formula
C27H32N2O4
SMILES
CC(C)(C)OC(=O)N1CCC2=CC=CC=C2C1C3(C(=C(C3=O)C4=CC=CC=C4)N(C)C)OC
InChI
InChI=1S/C27H32N2O4/c1-26(2,3)33-25(31)29-17-16-18-12-10-11-15-20(18)22(29)27(32-6)23(28(4)5)21(24(27)30)19-13-8-7-9-14-19/h7-15,22H,16-17H2,1-6H3
InChIKey
CFCIJWHBXHLKOF-UHFFFAOYSA-N
Compound name
tert-butyl 1-[2-(dimethylamino)-1-methoxy-4-oxo-3-phenylcyclobut-2-en-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2362 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.24348 213.8
[M+Na]+ 471.22542 217.7
[M-H]- 447.22892 223.1
[M+NH4]+ 466.27002 218.1
[M+K]+ 487.19936 218.6
[M+H-H2O]+ 431.23346 198.0
[M+HCOO]- 493.23440 228.2
[M+CH3COO]- 507.25005 241.0
[M+Na-2H]- 469.21087 213.6
[M]+ 448.23565 225.8
[M]- 448.23675 225.8
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.