CID 431673

Hetisan-2,11,13-triol

Structural Information

Molecular Formula
C20H27NO3
SMILES
CC12CC(CC34C1C5CC67C3C(C(C(C6C4N5C2)O)C(=C)C7)O)O
InChI
InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3
InChIKey
PIWJSAMCEMZIDO-UHFFFAOYSA-N
Compound name
5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,10,19-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

329.1991 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 162.5
[M+Na]+ 352.18832 164.5
[M-H]- 328.19182 157.0
[M+NH4]+ 347.23292 190.3
[M+K]+ 368.16226 155.9
[M+H-H2O]+ 312.19636 153.8
[M+HCOO]- 374.19730 156.2
[M+CH3COO]- 388.21295 167.8
[M+Na-2H]- 350.17377 163.3
[M]+ 329.19855 161.8
[M]- 329.19965 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

literature stripe

Patent stripe

patents stripe