CID 5273767

Chembl376543

Structural Information

Molecular Formula
C18H19FN2O3
SMILES
CCCC1(C2=C(CCO1)C3=C(N2)C(=CC(=C3C#N)F)C)CC(=O)O
InChI
InChI=1S/C18H19FN2O3/c1-3-5-18(8-14(22)23)17-11(4-6-24-18)15-12(9-20)13(19)7-10(2)16(15)21-17/h7,21H,3-6,8H2,1-2H3,(H,22,23)
InChIKey
BLMMDSMMSYATKY-UHFFFAOYSA-N
Compound name
2-(5-cyano-6-fluoro-8-methyl-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

16
Patents

330.13797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14525 176.3
[M+Na]+ 353.12719 188.6
[M-H]- 329.13069 176.7
[M+NH4]+ 348.17179 191.0
[M+K]+ 369.10113 180.6
[M+H-H2O]+ 313.13523 163.1
[M+HCOO]- 375.13617 187.5
[M+CH3COO]- 389.15182 216.7
[M+Na-2H]- 351.11264 177.9
[M]+ 330.13742 172.5
[M]- 330.13852 172.5
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.