CID 3013416

Schembl5657917

Structural Information

Molecular Formula
C42H43N3O5
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=CC=CC=C6
InChI
InChI=1S/C42H43N3O5/c1-2-3-25-49-26-27-50-38-19-14-32(15-20-38)34-16-21-39-36(28-34)29-35(22-24-44(39)30-31-9-5-4-6-10-31)42(47)43-37-17-12-33(13-18-37)41(46)40-11-7-8-23-45(40)48/h4-21,23,28-29,41,46H,2-3,22,24-27,30H2,1H3,(H,43,47)/t41-/m0/s1
InChIKey
XKXOYIIVFVQEFJ-RWYGWLOXSA-N
Compound name
1-benzyl-7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

669.32025 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.32753 273.1
[M+Na]+ 692.30947 270.4
[M-H]- 668.31297 282.3
[M+NH4]+ 687.35407 266.8
[M+K]+ 708.28341 264.6
[M+H-H2O]+ 652.31751 261.8
[M+HCOO]- 714.31845 282.6
[M+CH3COO]- 728.33410 261.4
[M+Na-2H]- 690.29492 271.0
[M]+ 669.31970 268.0
[M]- 669.32080 268.0
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.