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

literature stripe

Patent stripe

patents stripe