CID 15957473

2-(5-cyano-8-methyl-1-propyl-4,4a,9,9a-tetrahydro-3h-pyrano[3,4-b]indol-1-yl)acetic acid

Structural Information

Molecular Formula
C18H22N2O3
SMILES
CCCC1(C2C(CCO1)C3=C(C=CC(=C3N2)C)C#N)CC(=O)O
InChI
InChI=1S/C18H22N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,13,17,20H,3,6-9H2,1-2H3,(H,21,22)
InChIKey
GNRIIEMDDDLPOM-UHFFFAOYSA-N
Compound name
2-(5-cyano-8-methyl-1-propyl-4,4a,9,9a-tetrahydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.16306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 174.6
[M+Na]+ 337.15228 184.6
[M-H]- 313.15578 175.5
[M+NH4]+ 332.19688 189.7
[M+K]+ 353.12622 176.9
[M+H-H2O]+ 297.16032 162.3
[M+HCOO]- 359.16126 184.2
[M+CH3COO]- 373.17691 213.8
[M+Na-2H]- 335.13773 175.8
[M]+ 314.16251 169.0
[M]- 314.16361 169.0
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.