CID 3012437

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

Structural Information

Molecular Formula
C31H31N5O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC5=CC=CC(=C5)CC(=O)O)C)C
InChI
InChI=1S/C31H31N5O4/c1-4-36-29-25(31(39)35(3)26-9-6-13-32-30(26)36)17-22(19-33-29)12-14-40-27-11-10-24(15-20(27)2)34-23-8-5-7-21(16-23)18-28(37)38/h5-11,13,15-17,19,34H,4,12,14,18H2,1-3H3,(H,37,38)
InChIKey
OBQVYDOLEOIXTO-UHFFFAOYSA-N
Compound name
2-[3-[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-methylanilino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.2376 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.24488 240.1
[M+Na]+ 560.22682 246.6
[M-H]- 536.23032 246.4
[M+NH4]+ 555.27142 240.8
[M+K]+ 576.20076 244.5
[M+H-H2O]+ 520.23486 226.1
[M+HCOO]- 582.23580 251.2
[M+CH3COO]- 596.25145 244.6
[M+Na-2H]- 558.21227 240.0
[M]+ 537.23705 241.0
[M]- 537.23815 241.0
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.