CID 3013412

1-benzothiepin-4-carboxamide, 7-[4-(2-butoxyethoxy)phenyl]-2,3-dihydro-n-[4-[(s)-hydroxy(1-oxido-2-pyridinyl)methyl]phenyl]-, 1,1-dioxide

Structural Information

Molecular Formula
C35H36N2O7S
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)[C@@H](C5=CC=CC=[N+]5[O-])O
InChI
InChI=1S/C35H36N2O7S/c1-2-3-19-43-20-21-44-31-14-9-25(10-15-31)27-11-16-33-29(23-27)24-28(17-22-45(33,41)42)35(39)36-30-12-7-26(8-13-30)34(38)32-6-4-5-18-37(32)40/h4-16,18,23-24,34,38H,2-3,17,19-22H2,1H3,(H,36,39)/t34-/m0/s1
InChIKey
VZEVJPWKSMABKE-UMSFTDKQSA-N
Compound name
7-[4-(2-butoxyethoxy)phenyl]-N-[4-[(S)-hydroxy-(1-oxidopyridin-1-ium-2-yl)methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2243 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.23158 258.2
[M+Na]+ 651.21352 257.6
[M-H]- 627.21702 266.5
[M+NH4]+ 646.25812 257.5
[M+K]+ 667.18746 253.6
[M+H-H2O]+ 611.22156 250.3
[M+HCOO]- 673.22250 266.7
[M+CH3COO]- 687.23815 249.8
[M+Na-2H]- 649.19897 258.0
[M]+ 628.22375 256.8
[M]- 628.22485 256.8
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

No patent data available for this compound.