CID 137944978

Rac-tert-butyl (4ar,8ar)-4a-formyl-decahydroquinoline-1-carboxylate

Structural Information

Molecular Formula
C15H25NO3
SMILES
CC(C)(C)OC(=O)N1CCC[C@]2([C@H]1CCCC2)C=O
InChI
InChI=1S/C15H25NO3/c1-14(2,3)19-13(18)16-10-6-9-15(11-17)8-5-4-7-12(15)16/h11-12H,4-10H2,1-3H3/t12-,15+/m1/s1
InChIKey
OBLXKSSQIRQTRR-DOMZBBRYSA-N
Compound name
tert-butyl (4aR,8aR)-4a-formyl-2,3,4,5,6,7,8,8a-octahydroquinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.18344 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.19072 165.3
[M+Na]+ 290.17266 169.1
[M-H]- 266.17616 166.7
[M+NH4]+ 285.21726 183.3
[M+K]+ 306.14660 167.6
[M+H-H2O]+ 250.18070 159.1
[M+HCOO]- 312.18164 177.5
[M+CH3COO]- 326.19729 195.7
[M+Na-2H]- 288.15811 168.8
[M]+ 267.18289 161.8
[M]- 267.18399 161.8
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.