CID 45461635

2173637-97-1

Structural Information

Molecular Formula
C17H21NO4
SMILES
COC1=CC=CC=C1C(=O)N2[C@H]3CCCC[C@H]3C[C@H]2C(=O)O
InChI
InChI=1S/C17H21NO4/c1-22-15-9-5-3-7-12(15)16(19)18-13-8-4-2-6-11(13)10-14(18)17(20)21/h3,5,7,9,11,13-14H,2,4,6,8,10H2,1H3,(H,20,21)/t11-,13-,14-/m0/s1
InChIKey
QOAMKNSIXZGURH-UBHSHLNASA-N
Compound name
(2S,3aS,7aS)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.7
[M+Na]+ 326.13628 175.1
[M-H]- 302.13978 174.7
[M+NH4]+ 321.18088 186.0
[M+K]+ 342.11022 172.0
[M+H-H2O]+ 286.14432 163.3
[M+HCOO]- 348.14526 185.1
[M+CH3COO]- 362.16091 201.5
[M+Na-2H]- 324.12173 169.0
[M]+ 303.14651 167.5
[M]- 303.14761 167.5
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.