CID 5747727

Brn 4215035

Structural Information

Molecular Formula
C30H24N4O2
SMILES
CC(=O)NC1=C/C/2=C(/N=C3/C(=C(\N=C2C=C1)/C4=CC=CC=C4)/C=C(C=C3)NC(=O)C)\C5=CC=CC=C5
InChI
InChI=1S/C30H24N4O2/c1-19(35)31-23-13-15-27-25(17-23)29(21-9-5-3-6-10-21)34-28-16-14-24(32-20(2)36)18-26(28)30(33-27)22-11-7-4-8-12-22/h3-18H,1-2H3,(H,31,35)(H,32,36)/b29-25-,30-26-,33-27?,33-30?,34-28?,34-29?
InChIKey
BDPAADFEOANKJX-WYYZVQACSA-N
Compound name
N-[(6Z,12Z)-2-acetamido-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.1899 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.19718 188.5
[M+Na]+ 495.17912 193.5
[M-H]- 471.18262 192.7
[M+NH4]+ 490.22372 191.2
[M+K]+ 511.15306 190.7
[M+H-H2O]+ 455.18716 181.5
[M+HCOO]- 517.18810 197.2
[M+CH3COO]- 531.20375 191.0
[M+Na-2H]- 493.16457 188.6
[M]+ 472.18935 189.5
[M]- 472.19045 189.5
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.