CID 3012340

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

Structural Information

Molecular Formula
C26H23N5O4S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C=C4)C5=NC(=CS5)C(=O)O)C
InChI
InChI=1S/C26H23N5O4S/c1-3-31-22-19(25(32)30(2)21-5-4-11-27-23(21)31)13-16(14-28-22)10-12-35-18-8-6-17(7-9-18)24-29-20(15-36-24)26(33)34/h4-9,11,13-15H,3,10,12H2,1-2H3,(H,33,34)
InChIKey
BVQZTUOKWOTGOH-UHFFFAOYSA-N
Compound name
2-[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]phenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.14706 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.15434 224.2
[M+Na]+ 524.13628 232.8
[M-H]- 500.13978 230.2
[M+NH4]+ 519.18088 227.7
[M+K]+ 540.11022 230.0
[M+H-H2O]+ 484.14432 212.7
[M+HCOO]- 546.14526 231.7
[M+CH3COO]- 560.16091 230.1
[M+Na-2H]- 522.12173 221.6
[M]+ 501.14651 227.4
[M]- 501.14761 227.4
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.