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 172.3
[M+Na]+ 324.15702 180.0
[M-H]- 300.16052 174.4
[M+NH4]+ 319.20162 189.5
[M+K]+ 340.13096 176.2
[M+H-H2O]+ 284.16506 166.3
[M+HCOO]- 346.16600 186.2
[M+CH3COO]- 360.18165 201.7
[M+Na-2H]- 322.14247 174.7
[M]+ 301.16725 173.6
[M]- 301.16835 173.6
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