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]+ 268.190716 165.3
[M+Na]+ 290.172658 169.1
[M-H]- 266.176164 166.7
[M+NH4]+ 285.217263 183.3
[M+K]+ 306.146598 167.6
[M+H-H2O]+ 250.180700 159.1
[M+HCOO]- 312.181641 177.5
[M+CH3COO]- 326.197291 195.7
[M+Na-2H]- 288.158106 168.8
[M]+ 267.18289142 161.8
[M]- 267.18398858 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.