CID 5273760

Chembl221457

Structural Information

Molecular Formula
C18H22ClNO3
SMILES
CCCC1(C2=C(CCO1)C3=C(C=CC(=C3N2)Cl)CC)CC(=O)O
InChI
InChI=1S/C18H22ClNO3/c1-3-8-18(10-14(21)22)17-12(7-9-23-18)15-11(4-2)5-6-13(19)16(15)20-17/h5-6,20H,3-4,7-10H2,1-2H3,(H,21,22)
InChIKey
OSAMVFGPESOETD-UHFFFAOYSA-N
Compound name
2-(8-chloro-5-ethyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.1288 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13608 178.1
[M+Na]+ 358.11802 187.7
[M-H]- 334.12152 180.3
[M+NH4]+ 353.16262 195.2
[M+K]+ 374.09196 181.7
[M+H-H2O]+ 318.12606 172.7
[M+HCOO]- 380.12700 188.4
[M+CH3COO]- 394.14265 205.7
[M+Na-2H]- 356.10347 180.6
[M]+ 335.12825 182.5
[M]- 335.12935 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.