CID 3010726

1-naphthalenesulfonamide, 4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-

Structural Information

Molecular Formula
C26H25N5O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)S(=O)(=O)N)C
InChI
InChI=1S/C26H25N5O4S/c1-3-31-24-20(26(32)30(2)21-9-6-13-28-25(21)31)15-17(16-29-24)12-14-35-22-10-11-23(36(27,33)34)19-8-5-4-7-18(19)22/h4-11,13,15-16H,3,12,14H2,1-2H3,(H2,27,33,34)
InChIKey
AIQKMHHJRYEPEH-UHFFFAOYSA-N
Compound name
4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.16272 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17000 227.8
[M+Na]+ 526.15194 236.5
[M-H]- 502.15544 232.8
[M+NH4]+ 521.19654 231.9
[M+K]+ 542.12588 234.4
[M+H-H2O]+ 486.15998 216.7
[M+HCOO]- 548.16092 235.3
[M+CH3COO]- 562.17657 233.5
[M+Na-2H]- 524.13739 231.4
[M]+ 503.16217 230.4
[M]- 503.16327 230.4
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.