CID 3012453

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

Structural Information

Molecular Formula
C33H33N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)N(CC5=CC=C(C=C5)C(=O)O)C(=O)C)C)C
InChI
InChI=1S/C33H33N5O5/c1-5-37-30-27(32(40)36(4)28-7-6-15-34-31(28)37)18-24(19-35-30)14-16-43-29-13-12-26(17-21(29)2)38(22(3)39)20-23-8-10-25(11-9-23)33(41)42/h6-13,15,17-19H,5,14,16,20H2,1-4H3,(H,41,42)
InChIKey
HORNRBUITJMOPB-UHFFFAOYSA-N
Compound name
4-[[N-acetyl-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]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.24817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.25545 246.5
[M+Na]+ 602.23739 251.9
[M-H]- 578.24089 253.9
[M+NH4]+ 597.28199 245.8
[M+K]+ 618.21133 252.0
[M+H-H2O]+ 562.24543 232.5
[M+HCOO]- 624.24637 256.9
[M+CH3COO]- 638.26202 262.1
[M+Na-2H]- 600.22284 244.5
[M]+ 579.24762 249.1
[M]- 579.24872 249.1
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.