CID 3072830

144401-02-5

Structural Information

Molecular Formula
C40H42N4O6
SMILES
CCOC(=O)C1(CC(N(C2=CC=CC=C2N1)C(=O)C(=O)N3C(CC(NC4=CC=CC=C43)(C)C(=O)OCC)C5=CC=CC=C5)C6=CC=CC=C6)C
InChI
InChI=1S/C40H42N4O6/c1-5-49-37(47)39(3)25-33(27-17-9-7-10-18-27)43(31-23-15-13-21-29(31)41-39)35(45)36(46)44-32-24-16-14-22-30(32)42-40(4,38(48)50-6-2)26-34(44)28-19-11-8-12-20-28/h7-24,33-34,41-42H,5-6,25-26H2,1-4H3
InChIKey
YDSAGAIIANWYCB-UHFFFAOYSA-N
Compound name
ethyl 5-[2-(2-ethoxycarbonyl-2-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoacetyl]-2-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.3104 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.31768 262.2
[M+Na]+ 697.29962 266.9
[M-H]- 673.30312 269.7
[M+NH4]+ 692.34422 261.2
[M+K]+ 713.27356 266.5
[M+H-H2O]+ 657.30766 249.5
[M+HCOO]- 719.30860 264.4
[M+CH3COO]- 733.32425 262.8
[M+Na-2H]- 695.28507 257.8
[M]+ 674.30985 256.7
[M]- 674.31095 256.7
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.