CID 120682

Neoline

Structural Information

Molecular Formula
C24H39NO6
SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC
InChI
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3
InChIKey
XRARAKHBJHWUHW-UHFFFAOYSA-N
Compound name
11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

315
Patents

437.27774 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.28502 204.7
[M+Na]+ 460.26696 209.1
[M+NH4]+ 455.31156 216.0
[M+K]+ 476.24090 202.5
[M-H]- 436.27046 202.3
[M+Na-2H]- 458.25241 199.1
[M]+ 437.27719 204.7
[M]- 437.27829 204.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe