CID 3012459

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

Structural Information

Molecular Formula
C28H29N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)C5CC5C(=O)O)C)C
InChI
InChI=1S/C28H29N5O5/c1-4-33-24-21(27(35)32(3)22-6-5-10-29-25(22)33)13-17(15-30-24)9-11-38-23-8-7-18(12-16(23)2)31-26(34)19-14-20(19)28(36)37/h5-8,10,12-13,15,19-20H,4,9,11,14H2,1-3H3,(H,31,34)(H,36,37)
InChIKey
PWHARVHZDNZMHC-UHFFFAOYSA-N
Compound name
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-methylphenyl]carbamoyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.21686 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.22414 233.0
[M+Na]+ 538.20608 240.7
[M-H]- 514.20958 239.3
[M+NH4]+ 533.25068 230.8
[M+K]+ 554.18002 238.1
[M+H-H2O]+ 498.21412 221.6
[M+HCOO]- 560.21506 244.2
[M+CH3COO]- 574.23071 237.6
[M+Na-2H]- 536.19153 231.1
[M]+ 515.21631 236.5
[M]- 515.21741 236.5
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.