CID 170157

Carmicheline

Structural Information

Molecular Formula
C22H35NO4
SMILES
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)C
InChI
InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3
InChIKey
HKQZUYOVMYOFIT-UHFFFAOYSA-N
Compound name
11-ethyl-6-methoxy-13-methyl-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

2
References

43
Patents

377.25662 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26390 191.1
[M+Na]+ 400.24584 196.0
[M-H]- 376.24934 188.8
[M+NH4]+ 395.29044 214.6
[M+K]+ 416.21978 188.9
[M+H-H2O]+ 360.25388 184.6
[M+HCOO]- 422.25482 190.2
[M+CH3COO]- 436.27047 197.1
[M+Na-2H]- 398.23129 189.7
[M]+ 377.25607 187.5
[M]- 377.25717 187.5
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