CID 474167

Chembl293393

Structural Information

Molecular Formula
C33H39N2O4
SMILES
CCOC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5
InChI
InChI=1S/C33H38N2O4/c1-4-38-31-12-7-25(8-13-31)26-9-14-32-28(21-26)22-27(15-20-39-32)33(36)34-29-10-5-24(6-11-29)23-35(2,3)30-16-18-37-19-17-30/h5-14,21-22,30H,4,15-20,23H2,1-3H3/p+1
InChIKey
NAHVCCHBSDTCRC-UHFFFAOYSA-O
Compound name
[4-[[7-(4-ethoxyphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

527.29095 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.29823 236.9
[M+Na]+ 550.28017 236.1
[M-H]- 526.28367 250.9
[M+NH4]+ 545.32477 239.1
[M+K]+ 566.25411 233.6
[M+H-H2O]+ 510.28821 228.6
[M+HCOO]- 572.28915 249.7
[M+CH3COO]- 586.30480 245.8
[M+Na-2H]- 548.26562 239.6
[M]+ 527.29040 232.1
[M]- 527.29150 232.1
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.