CID 5747737

130189-72-9

Structural Information

Molecular Formula
C38H42N6O2
SMILES
CCN(CC(=O)NC1=C/C/2=C(/N=C3/C(=C(\N=C2C=C1)/C4=CC=CC=C4)/C=C(C=C3)NC(=O)CN(CC)CC)\C5=CC=CC=C5)CC
InChI
InChI=1S/C38H42N6O2/c1-5-43(6-2)25-35(45)39-29-19-21-33-31(23-29)37(27-15-11-9-12-16-27)42-34-22-20-30(40-36(46)26-44(7-3)8-4)24-32(34)38(41-33)28-17-13-10-14-18-28/h9-24H,5-8,25-26H2,1-4H3,(H,39,45)(H,40,46)/b37-31-,38-32-,41-33?,41-38?,42-34?,42-37?
InChIKey
LAUZCPKQBUPOML-PREQWTSQSA-N
Compound name
2-(diethylamino)-N-[(6Z,12Z)-2-[[2-(diethylamino)acetyl]amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3369 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.34418 209.8
[M+Na]+ 637.32612 212.2
[M-H]- 613.32962 214.2
[M+NH4]+ 632.37072 209.9
[M+K]+ 653.30006 210.3
[M+H-H2O]+ 597.33416 201.6
[M+HCOO]- 659.33510 218.2
[M+CH3COO]- 673.35075 210.3
[M+Na-2H]- 635.31157 207.9
[M]+ 614.33635 212.0
[M]- 614.33745 212.0
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.