CID 3013421

Schembl5655731

Structural Information

Molecular Formula
C40H47N3O5
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)C(C5=CC=CC(=[N+]5[O-])C)O)CC(C)C
InChI
InChI=1S/C40H47N3O5/c1-5-6-22-47-23-24-48-36-17-12-30(13-18-36)32-14-19-37-34(25-32)26-33(20-21-42(37)27-28(2)3)40(45)41-35-15-10-31(11-16-35)39(44)38-9-7-8-29(4)43(38)46/h7-19,25-26,28,39,44H,5-6,20-24,27H2,1-4H3,(H,41,45)
InChIKey
PNHIQGVBWRRBBP-UHFFFAOYSA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[hydroxy-(6-methyl-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

649.35156 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35884 269.4
[M+Na]+ 672.34078 267.4
[M-H]- 648.34428 276.6
[M+NH4]+ 667.38538 265.0
[M+K]+ 688.31472 262.8
[M+H-H2O]+ 632.34882 259.7
[M+HCOO]- 694.34976 278.2
[M+CH3COO]- 708.36541 261.7
[M+Na-2H]- 670.32623 264.9
[M]+ 649.35101 266.7
[M]- 649.35211 266.7
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.