CID 3012450

11-ethyl-5-methyl-8-[2-[2-methyl-4-(4-pyridylsulfonyl)phenoxy]ethyl]dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C28H27N5O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)S(=O)(=O)C5=CC=NC=C5)C)C
InChI
InChI=1S/C28H27N5O4S/c1-4-33-26-23(28(34)32(3)24-6-5-12-30-27(24)33)17-20(18-31-26)11-15-37-25-8-7-22(16-19(25)2)38(35,36)21-9-13-29-14-10-21/h5-10,12-14,16-18H,4,11,15H2,1-3H3
InChIKey
QKFSQVYZLVSBHL-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(2-methyl-4-pyridin-4-ylsulfonylphenoxy)ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1784 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.18568 236.8
[M+Na]+ 552.16762 245.6
[M-H]- 528.17112 242.9
[M+NH4]+ 547.21222 237.8
[M+K]+ 568.14156 242.6
[M+H-H2O]+ 512.17566 223.6
[M+HCOO]- 574.17660 243.3
[M+CH3COO]- 588.19225 241.8
[M+Na-2H]- 550.15307 238.2
[M]+ 529.17785 240.0
[M]- 529.17895 240.0
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.