CID 6480436

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

Structural Information

Molecular Formula
C30H27FN4O4
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)/C=C(\C)/C(=O)O)C
InChI
InChI=1S/C30H27FN4O4/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
XKTIOLJZMQENJB-OBGWFSINSA-N
Compound name
(E)-3-[4-[2-(2-ethyl-5-fluoro-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

526.20166 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.20894 232.6
[M+Na]+ 549.19088 240.7
[M-H]- 525.19438 235.7
[M+NH4]+ 544.23548 235.2
[M+K]+ 565.16482 237.4
[M+H-H2O]+ 509.19892 219.4
[M+HCOO]- 571.19986 240.0
[M+CH3COO]- 585.21551 237.3
[M+Na-2H]- 547.17633 231.4
[M]+ 526.20111 233.0
[M]- 526.20221 233.0
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.