CID 3012457

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

Structural Information

Molecular Formula
C31H35N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)CC5(CCCC5)C(=O)O)C)C
InChI
InChI=1S/C31H35N5O5/c1-4-36-27-23(29(38)35(3)24-8-7-14-32-28(24)36)17-21(19-33-27)11-15-41-25-10-9-22(16-20(25)2)34-26(37)18-31(30(39)40)12-5-6-13-31/h7-10,14,16-17,19H,4-6,11-13,15,18H2,1-3H3,(H,34,37)(H,39,40)
InChIKey
YCCCNQSLLFQXLS-UHFFFAOYSA-N
Compound name
1-[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-methylanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2638 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.27108 238.7
[M+Na]+ 580.25302 243.2
[M-H]- 556.25652 244.9
[M+NH4]+ 575.29762 241.8
[M+K]+ 596.22696 241.6
[M+H-H2O]+ 540.26106 225.7
[M+HCOO]- 602.26200 247.8
[M+CH3COO]- 616.27765 242.7
[M+Na-2H]- 578.23847 235.4
[M]+ 557.26325 238.1
[M]- 557.26435 238.1
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.