CID 3012458

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

Structural Information

Molecular Formula
C29H33N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)CC(C)(C)C(=O)O)C)C
InChI
InChI=1S/C29H33N5O5/c1-6-34-25-21(27(36)33(5)22-8-7-12-30-26(22)34)15-19(17-31-25)11-13-39-23-10-9-20(14-18(23)2)32-24(35)16-29(3,4)28(37)38/h7-10,12,14-15,17H,6,11,13,16H2,1-5H3,(H,32,35)(H,37,38)
InChIKey
HCAHIMGPXNQXSL-UHFFFAOYSA-N
Compound name
4-[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]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.24817 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.25545 235.0
[M+Na]+ 554.23739 240.4
[M-H]- 530.24089 238.5
[M+NH4]+ 549.28199 236.3
[M+K]+ 570.21133 240.8
[M+H-H2O]+ 514.24543 223.0
[M+HCOO]- 576.24637 243.9
[M+CH3COO]- 590.26202 251.6
[M+Na-2H]- 552.22284 235.2
[M]+ 531.24762 237.3
[M]- 531.24872 237.3
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.