CID 474164

(4-hydroxy-butyl)-dimethyl-(4-{[1-(7-p-tolyl-2,3-dihydro-1-benzoxepin-4-yl)-methanoyl]-amino}-benzyl)-ammonium

Structural Information

Molecular Formula
C31H37N2O3
SMILES
CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)CCCCO
InChI
InChI=1S/C31H36N2O3/c1-23-6-10-25(11-7-23)26-12-15-30-28(20-26)21-27(16-19-36-30)31(35)32-29-13-8-24(9-14-29)22-33(2,3)17-4-5-18-34/h6-15,20-21,34H,4-5,16-19,22H2,1-3H3/p+1
InChIKey
YDMPXSPJSQKVSX-UHFFFAOYSA-O
Compound name
4-hydroxybutyl-dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.28043 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.28771 227.5
[M+Na]+ 508.26965 228.8
[M-H]- 484.27315 238.3
[M+NH4]+ 503.31425 233.1
[M+K]+ 524.24359 224.4
[M+H-H2O]+ 468.27769 220.8
[M+HCOO]- 530.27863 243.5
[M+CH3COO]- 544.29428 238.4
[M+Na-2H]- 506.25510 231.0
[M]+ 485.27988 225.2
[M]- 485.28098 225.2
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.