CID 388289

Nsc682930

Structural Information

Molecular Formula
C29H30N4O2
SMILES
CCOC(=O)C1=NN(C2(N1CCN(C(=C2)C3=CC=CC=C3)C)C4=CC=CC=C4)C5=CC=C(C=C5)C
InChI
InChI=1S/C29H30N4O2/c1-4-35-28(34)27-30-33(25-17-15-22(2)16-18-25)29(24-13-9-6-10-14-24)21-26(23-11-7-5-8-12-23)31(3)19-20-32(27)29/h5-18,21H,4,19-20H2,1-3H3
InChIKey
RMCQZPKWOCRAEJ-UHFFFAOYSA-N
Compound name
ethyl 7-methyl-1-(4-methylphenyl)-8,9a-diphenyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.23688 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.24416 220.5
[M+Na]+ 489.22610 227.1
[M-H]- 465.22960 229.8
[M+NH4]+ 484.27070 226.9
[M+K]+ 505.20004 223.2
[M+H-H2O]+ 449.23414 206.2
[M+HCOO]- 511.23508 233.6
[M+CH3COO]- 525.25073 226.9
[M+Na-2H]- 487.21155 218.7
[M]+ 466.23633 218.3
[M]- 466.23743 218.3
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.