CID 3010725

Methanesulfonamide, n-[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]-1-naphthalenyl]-

Structural Information

Molecular Formula
C28H29N5O3S
SMILES
CCN1C2=C(C=CC=N2)N(C(=C)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)NS(=O)(=O)C)C
InChI
InChI=1S/C28H29N5O3S/c1-5-33-27-23(19(2)32(3)25-11-8-15-29-28(25)33)17-20(18-30-27)14-16-36-26-13-12-24(31-37(4,34)35)21-9-6-7-10-22(21)26/h6-13,15,17-18,31H,2,5,14,16H2,1,3-4H3
InChIKey
QOROWSZHXQZRKL-UHFFFAOYSA-N
Compound name
N-[4-[2-(2-ethyl-9-methyl-10-methylidene-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]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.1991 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.20638 232.9
[M+Na]+ 538.18832 241.1
[M-H]- 514.19182 237.9
[M+NH4]+ 533.23292 236.8
[M+K]+ 554.16226 237.8
[M+H-H2O]+ 498.19636 221.3
[M+HCOO]- 560.19730 240.1
[M+CH3COO]- 574.21295 238.1
[M+Na-2H]- 536.17377 236.0
[M]+ 515.19855 235.5
[M]- 515.19965 235.5
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.