CID 3012420

2-[2-[[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-benzoyl]amino]thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C29H28N6O5S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NC5=NC(=CS5)CC(=O)O)C)C
InChI
InChI=1S/C29H28N6O5S/c1-4-35-25-21(28(39)34(3)22-6-5-10-30-26(22)35)13-18(15-31-25)9-11-40-23-8-7-19(12-17(23)2)27(38)33-29-32-20(16-41-29)14-24(36)37/h5-8,10,12-13,15-16H,4,9,11,14H2,1-3H3,(H,36,37)(H,32,33,38)
InChIKey
NOIJQDYINQWNPS-UHFFFAOYSA-N
Compound name
2-[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]-3-methylbenzoyl]amino]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.1842 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.19148 240.6
[M+Na]+ 595.17342 247.1
[M-H]- 571.17692 246.7
[M+NH4]+ 590.21802 241.1
[M+K]+ 611.14736 245.7
[M+H-H2O]+ 555.18146 228.8
[M+HCOO]- 617.18240 247.4
[M+CH3COO]- 631.19805 244.8
[M+Na-2H]- 593.15887 237.1
[M]+ 572.18365 244.7
[M]- 572.18475 244.7
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.