CID 3013413

Schembl5658994

Structural Information

Molecular Formula
C38H43N3O5
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)CCC
InChI
InChI=1S/C38H43N3O5/c1-3-5-23-45-24-25-46-34-16-11-28(12-17-34)30-13-18-35-32(26-30)27-31(19-22-40(35)20-4-2)38(43)39-33-14-9-29(10-15-33)37(42)36-8-6-7-21-41(36)44/h6-18,21,26-27,37,42H,3-5,19-20,22-25H2,1-2H3,(H,39,43)/t37-/m0/s1
InChIKey
UUIVHWLUGFYMBS-QNGWXLTQSA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-1-propyl-2,3-dihydro-1-benzazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

621.32025 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32753 262.1
[M+Na]+ 644.30947 260.5
[M-H]- 620.31297 269.2
[M+NH4]+ 639.35407 258.6
[M+K]+ 660.28341 255.1
[M+H-H2O]+ 604.31751 252.2
[M+HCOO]- 666.31845 272.5
[M+CH3COO]- 680.33410 254.7
[M+Na-2H]- 642.29492 259.9
[M]+ 621.31970 258.9
[M]- 621.32080 258.9
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.