CID 361908

Nsc625320

Structural Information

Molecular Formula
C38H38N2O6
SMILES
CC1=CC2=C(C=C1)N(CC3=C(C=CC(=C3)C)N(C2)C(=O)CCC(=O)OCC4=CC=CC=C4)C(=O)CCC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C38H38N2O6/c1-27-13-15-33-31(21-27)23-39(35(41)17-19-37(43)45-25-29-9-5-3-6-10-29)34-16-14-28(2)22-32(34)24-40(33)36(42)18-20-38(44)46-26-30-11-7-4-8-12-30/h3-16,21-22H,17-20,23-26H2,1-2H3
InChIKey
AZWDSOFMWCJIFU-UHFFFAOYSA-N
Compound name
benzyl 4-[2,8-dimethyl-5-(4-oxo-4-phenylmethoxybutanoyl)-6,12-dihydrobenzo[c][1,5]benzodiazocin-11-yl]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.273 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.28028 212.2
[M+Na]+ 641.26222 213.9
[M-H]- 617.26572 214.8
[M+NH4]+ 636.30682 211.7
[M+K]+ 657.23616 212.1
[M+H-H2O]+ 601.27026 204.2
[M+HCOO]- 663.27120 215.6
[M+CH3COO]- 677.28685 257.4
[M+Na-2H]- 639.24767 206.7
[M]+ 618.27245 213.0
[M]- 618.27355 213.0
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.