CID 3010690

1-naphthaleneacetamide, 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]-n-(methylsulfonyl)-

Structural Information

Molecular Formula
C29H29N5O5S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CC(=O)NS(=O)(=O)C)C
InChI
InChI=1S/C29H29N5O5S/c1-4-34-27-23(29(36)33(2)24-10-7-14-30-28(24)34)16-19(18-31-27)13-15-39-25-12-11-20(17-26(35)32-40(3,37)38)21-8-5-6-9-22(21)25/h5-12,14,16,18H,4,13,15,17H2,1-3H3,(H,32,35)
InChIKey
OKYLWYFLBIWGPK-UHFFFAOYSA-N
Compound name
2-[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]naphthalen-1-yl]-N-methylsulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.18896 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.19624 239.7
[M+Na]+ 582.17818 246.5
[M-H]- 558.18168 244.6
[M+NH4]+ 577.22278 241.5
[M+K]+ 598.15212 245.3
[M+H-H2O]+ 542.18622 228.2
[M+HCOO]- 604.18716 246.0
[M+CH3COO]- 618.20281 244.1
[M+Na-2H]- 580.16363 242.6
[M]+ 559.18841 244.0
[M]- 559.18951 244.0
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.