CID 101606

Isooctylhydrocupreine

Structural Information

Molecular Formula
C27H40N2O2
SMILES
CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OCCCCCC(C)C)O
InChI
InChI=1S/C27H40N2O2/c1-4-20-18-29-14-12-21(20)16-26(29)27(30)23-11-13-28-25-10-9-22(17-24(23)25)31-15-7-5-6-8-19(2)3/h9-11,13,17,19-21,26-27,30H,4-8,12,14-16,18H2,1-3H3
InChIKey
DIOGDSVVUWNLHM-UHFFFAOYSA-N
Compound name
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(6-methylheptoxy)quinolin-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

424.309 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.31628 209.2
[M+Na]+ 447.29822 208.1
[M-H]- 423.30172 203.5
[M+NH4]+ 442.34282 220.4
[M+K]+ 463.27216 202.6
[M+H-H2O]+ 407.30626 198.6
[M+HCOO]- 469.30720 209.7
[M+CH3COO]- 483.32285 212.0
[M+Na-2H]- 445.28367 211.1
[M]+ 424.30845 211.3
[M]- 424.30955 211.3
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

patents stripe