CID 3013417

Schembl5655597

Structural Information

Molecular Formula
C40H43N5O5
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)CC6=CN(N=C6)C
InChI
InChI=1S/C40H43N5O5/c1-3-4-21-49-22-23-50-36-15-10-30(11-16-36)32-12-17-37-34(24-32)25-33(18-20-44(37)28-29-26-41-43(2)27-29)40(47)42-35-13-8-31(9-14-35)39(46)38-7-5-6-19-45(38)48/h5-17,19,24-27,39,46H,3-4,18,20-23,28H2,1-2H3,(H,42,47)/t39-/m0/s1
InChIKey
WGDQUTLZEIXMHY-KDXMTYKHSA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydro-1-benzazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

673.3264 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.33368 270.4
[M+Na]+ 696.31562 269.3
[M-H]- 672.31912 279.3
[M+NH4]+ 691.36022 263.8
[M+K]+ 712.28956 262.7
[M+H-H2O]+ 656.32366 258.3
[M+HCOO]- 718.32460 279.2
[M+CH3COO]- 732.34025 261.6
[M+Na-2H]- 694.30107 267.1
[M]+ 673.32585 266.9
[M]- 673.32695 266.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe