CID 6479764

(e)-3-[4-[2-(2-chloro-11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]-2-methyl-prop-2-enoic acid

Structural Information

Molecular Formula
C30H27ClN4O4
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)/C=C(\C)/C(=O)O)C
InChI
InChI=1S/C30H27ClN4O4/c1-4-35-27-23(29(36)34(3)24-10-12-26(31)33-28(24)35)16-19(17-32-27)13-14-39-25-11-9-20(15-18(2)30(37)38)21-7-5-6-8-22(21)25/h5-12,15-17H,4,13-14H2,1-3H3,(H,37,38)/b18-15+
InChIKey
FQWKGVGECYPUII-OBGWFSINSA-N
Compound name
(E)-3-[4-[2-(5-chloro-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]naphthalen-1-yl]-2-methylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.17206 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.17934 233.2
[M+Na]+ 565.16128 242.6
[M-H]- 541.16478 237.2
[M+NH4]+ 560.20588 236.3
[M+K]+ 581.13522 239.2
[M+H-H2O]+ 525.16932 220.7
[M+HCOO]- 587.17026 237.7
[M+CH3COO]- 601.18591 238.4
[M+Na-2H]- 563.14673 232.6
[M]+ 542.17151 236.8
[M]- 542.17261 236.8
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.