CID 3012422

Benzamide, 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]-3-methyl-n-(phenylsulfonyl)-

Structural Information

Molecular Formula
C30H29N5O5S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NS(=O)(=O)C5=CC=CC=C5)C)C
InChI
InChI=1S/C30H29N5O5S/c1-4-35-27-24(30(37)34(3)25-11-8-15-31-28(25)35)18-21(19-32-27)14-16-40-26-13-12-22(17-20(26)2)29(36)33-41(38,39)23-9-6-5-7-10-23/h5-13,15,17-19H,4,14,16H2,1-3H3,(H,33,36)
InChIKey
DKHYNSZXUMBAML-UHFFFAOYSA-N
Compound name
N-(benzenesulfonyl)-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]-3-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.18896 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.19624 244.0
[M+Na]+ 594.17818 250.3
[M-H]- 570.18168 251.0
[M+NH4]+ 589.22278 244.0
[M+K]+ 610.15212 249.2
[M+H-H2O]+ 554.18622 231.4
[M+HCOO]- 616.18716 251.4
[M+CH3COO]- 630.20281 248.2
[M+Na-2H]- 592.16363 245.5
[M]+ 571.18841 247.0
[M]- 571.18951 247.0
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.