CID 69195316

849630-65-5

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC(=O)O)C(C)C
InChI
InChI=1S/C18H23NO3/c1-4-12-6-5-7-13-14-8-9-22-18(11(2)3,10-15(20)21)17(14)19-16(12)13/h5-7,11,19H,4,8-10H2,1-3H3,(H,20,21)
InChIKey
ZYYZBAXQYNUZCT-UHFFFAOYSA-N
Compound name
2-(8-ethyl-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

301.1678 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 171.4
[M+Na]+ 324.15702 182.7
[M+NH4]+ 319.20162 179.9
[M+K]+ 340.13096 177.1
[M-H]- 300.16052 173.1
[M+Na-2H]- 322.14247 174.4
[M]+ 301.16725 173.5
[M]- 301.16835 173.5
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

patents stripe