CID 25735521

(2s,3as,7as)-1-(3-chlorobenzoyl)-octahydro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C16H18ClNO3
SMILES
C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)C3=CC(=CC=C3)Cl)C(=O)O
InChI
InChI=1S/C16H18ClNO3/c17-12-6-3-5-11(8-12)15(19)18-13-7-2-1-4-10(13)9-14(18)16(20)21/h3,5-6,8,10,13-14H,1-2,4,7,9H2,(H,20,21)/t10-,13-,14-/m0/s1
InChIKey
GPMRWWDIUGJBIG-BPNCWPANSA-N
Compound name
(2S,3aS,7aS)-1-(3-chlorobenzoyl)-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

307.09753 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10481 170.4
[M+Na]+ 330.08675 176.3
[M-H]- 306.09025 174.5
[M+NH4]+ 325.13135 186.6
[M+K]+ 346.06069 171.0
[M+H-H2O]+ 290.09479 163.9
[M+HCOO]- 352.09573 180.5
[M+CH3COO]- 366.11138 200.0
[M+Na-2H]- 328.07220 168.6
[M]+ 307.09698 167.6
[M]- 307.09808 167.6
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

No patent data available for this compound.