CID 170126

Aconosine

Structural Information

Molecular Formula
C22H35NO4
SMILES
CCN1CC2CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC
InChI
InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3
InChIKey
VCOQRRVEIUTMFC-UHFFFAOYSA-N
Compound name
11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

377.25662 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26390 190.7
[M+Na]+ 400.24584 194.4
[M-H]- 376.24934 189.4
[M+NH4]+ 395.29044 212.8
[M+K]+ 416.21978 188.2
[M+H-H2O]+ 360.25388 183.8
[M+HCOO]- 422.25482 191.3
[M+CH3COO]- 436.27047 196.9
[M+Na-2H]- 398.23129 188.3
[M]+ 377.25607 188.0
[M]- 377.25717 188.0
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