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]+ 300.15941 172.1
[M+Na]+ 322.14135 175.6
[M-H]- 298.14485 175.6
[M+NH4]+ 317.18595 187.3
[M+K]+ 338.11529 171.0
[M+H-H2O]+ 282.14939 164.4
[M+HCOO]- 344.15033 186.2
[M+CH3COO]- 358.16598 199.6
[M+Na-2H]- 320.12680 170.2
[M]+ 299.15158 166.5
[M]- 299.15268 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.