CID 99962791

2173637-68-6

Structural Information

Molecular Formula
C18H21NO3
SMILES
C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)/C=C/C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H21NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-3,6-7,10-11,14-16H,4-5,8-9,12H2,(H,21,22)/b11-10+/t14-,15-,16-/m0/s1
InChIKey
FPWLRXSTNSAXQT-OCARLFBBSA-N
Compound name
(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-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

299.15213 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 172.1
[M+Na]+ 322.141348 175.6
[M-H]- 298.144854 175.6
[M+NH4]+ 317.185953 187.3
[M+K]+ 338.115288 171.0
[M+H-H2O]+ 282.149390 164.4
[M+HCOO]- 344.150331 186.2
[M+CH3COO]- 358.165981 199.6
[M+Na-2H]- 320.126796 170.2
[M]+ 299.15158142 166.5
[M]- 299.15267858 166.5
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.