CID 3013414

Schembl5656733

Structural Information

Molecular Formula
C39H45N3O5
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)[C@@H](C5=CC=CC=[N+]5[O-])O)CC(C)C
InChI
InChI=1S/C39H45N3O5/c1-4-5-22-46-23-24-47-35-16-11-29(12-17-35)31-13-18-36-33(25-31)26-32(19-21-41(36)27-28(2)3)39(44)40-34-14-9-30(10-15-34)38(43)37-8-6-7-20-42(37)45/h6-18,20,25-26,28,38,43H,4-5,19,21-24,27H2,1-3H3,(H,40,44)/t38-/m0/s1
InChIKey
UKCUEKUDEPPOKR-LHEWISCISA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-1-(2-methylpropyl)-2,3-dihydro-1-benzazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

635.33594 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.34322 264.4
[M+Na]+ 658.32516 262.1
[M-H]- 634.32866 271.4
[M+NH4]+ 653.36976 260.3
[M+K]+ 674.29910 257.3
[M+H-H2O]+ 618.33320 254.7
[M+HCOO]- 680.33414 273.6
[M+CH3COO]- 694.34979 257.9
[M+Na-2H]- 656.31061 261.0
[M]+ 635.33539 261.0
[M]- 635.33649 261.0
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.