CID 3010950

1(2h)-quinolineacetic acid, 5-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-3,4-dihydro-

Structural Information

Molecular Formula
C27H29N5O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CCCN5CC(=O)O)C
InChI
InChI=1S/C27H29N5O4/c1-3-32-25-20(27(35)30(2)22-9-5-12-28-26(22)32)15-18(16-29-25)11-14-36-23-10-4-8-21-19(23)7-6-13-31(21)17-24(33)34/h4-5,8-10,12,15-16H,3,6-7,11,13-14,17H2,1-2H3,(H,33,34)
InChIKey
VMHBTPKHTFWGIE-UHFFFAOYSA-N
Compound name
2-[5-[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]-3,4-dihydro-2H-quinolin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.22195 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.22923 224.5
[M+Na]+ 510.21117 231.3
[M-H]- 486.21467 226.8
[M+NH4]+ 505.25577 227.0
[M+K]+ 526.18511 228.2
[M+H-H2O]+ 470.21921 210.7
[M+HCOO]- 532.22015 230.7
[M+CH3COO]- 546.23580 228.9
[M+Na-2H]- 508.19662 224.9
[M]+ 487.22140 223.5
[M]- 487.22250 223.5
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.