CID 3012441

4-[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-phenyl]sulfonylbenzoic acid

Structural Information

Molecular Formula
C30H28N4O6S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C30H28N4O6S/c1-4-34-27-24(29(35)33(3)25-6-5-14-31-28(25)34)17-20(18-32-27)13-15-40-26-12-11-23(16-19(26)2)41(38,39)22-9-7-21(8-10-22)30(36)37/h5-12,14,16-18H,4,13,15H2,1-3H3,(H,36,37)
InChIKey
JOQXNZSYDNSCRU-UHFFFAOYSA-N
Compound name
4-[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-methylphenyl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.173 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.18028 243.2
[M+Na]+ 595.16222 250.0
[M-H]- 571.16572 249.3
[M+NH4]+ 590.20682 242.8
[M+K]+ 611.13616 249.3
[M+H-H2O]+ 555.17026 231.3
[M+HCOO]- 617.17120 248.3
[M+CH3COO]- 631.18685 247.4
[M+Na-2H]- 593.14767 243.1
[M]+ 572.17245 246.9
[M]- 572.17355 246.9
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.