CID 388193

190334-45-3

Structural Information

Molecular Formula
C30H29NO4
SMILES
CC1=CC=C(C=C1)C(=O)C2CC3(CCC2(C4=CC=C(C=C4)C)O)CC(=O)NC5=CC=CC=C5C3=O
InChI
InChI=1S/C30H29NO4/c1-19-7-11-21(12-8-19)27(33)24-17-29(15-16-30(24,35)22-13-9-20(2)10-14-22)18-26(32)31-25-6-4-3-5-23(25)28(29)34/h3-14,24,35H,15-18H2,1-2H3,(H,31,32)
InChIKey
JRGKQMNVZWSJDM-UHFFFAOYSA-N
Compound name
1'-hydroxy-2'-(4-methylbenzoyl)-1'-(4-methylphenyl)spiro[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

467.20966 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.21694 219.3
[M+Na]+ 490.19888 224.3
[M-H]- 466.20238 228.1
[M+NH4]+ 485.24348 228.6
[M+K]+ 506.17282 221.4
[M+H-H2O]+ 450.20692 208.9
[M+HCOO]- 512.20786 228.7
[M+CH3COO]- 526.22351 225.1
[M+Na-2H]- 488.18433 217.7
[M]+ 467.20911 211.0
[M]- 467.21021 211.0
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.