CID 388195

Nsc682763

Structural Information

Molecular Formula
C36H29NO4
SMILES
C1CC(C(CC12CC(=O)NC3=CC=CC=C3C2=O)C(=O)C4=CC=CC5=CC=CC=C54)(C6=CC=CC7=CC=CC=C76)O
InChI
InChI=1S/C36H29NO4/c38-32-22-35(34(40)28-15-5-6-18-31(28)37-32)19-20-36(41,29-17-8-12-24-10-2-4-14-26(24)29)30(21-35)33(39)27-16-7-11-23-9-1-3-13-25(23)27/h1-18,30,41H,19-22H2,(H,37,38)
InChIKey
MSLGCMQUDIDOPB-UHFFFAOYSA-N
Compound name
1'-hydroxy-2'-(naphthalene-1-carbonyl)-1'-naphthalen-1-ylspiro[1,3-dihydro-1-benzazepine-4,4'-cyclohexane]-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.20966 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.21694 240.0
[M+Na]+ 562.19888 246.0
[M-H]- 538.20238 249.9
[M+NH4]+ 557.24348 247.4
[M+K]+ 578.17282 240.8
[M+H-H2O]+ 522.20692 226.9
[M+HCOO]- 584.20786 247.4
[M+CH3COO]- 598.22351 244.1
[M+Na-2H]- 560.18433 240.7
[M]+ 539.20911 231.9
[M]- 539.21021 231.9
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.