CID 3012443

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

Structural Information

Molecular Formula
C30H29N5O6S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)S(=O)(=O)NC5=CC=C(C=C5)C(=O)O)C)C
InChI
InChI=1S/C30H29N5O6S/c1-4-35-27-24(29(36)34(3)25-6-5-14-31-28(25)35)17-20(18-32-27)13-15-41-26-12-11-23(16-19(26)2)42(39,40)33-22-9-7-21(8-10-22)30(37)38/h5-12,14,16-18,33H,4,13,15H2,1-3H3,(H,37,38)
InChIKey
QBWPXSOZZSHWQS-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]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.18384 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.19112 246.4
[M+Na]+ 610.17306 252.3
[M-H]- 586.17656 252.5
[M+NH4]+ 605.21766 245.2
[M+K]+ 626.14700 252.1
[M+H-H2O]+ 570.18110 234.2
[M+HCOO]- 632.18204 252.5
[M+CH3COO]- 646.19769 250.1
[M+Na-2H]- 608.15851 247.6
[M]+ 587.18329 249.7
[M]- 587.18439 249.7
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.