CID 245004

Nsc56462

Structural Information

Molecular Formula
C22H35NO2
SMILES
CC12CCCC3(C1CCC45C3CC(CC4)C(=C)C5O)CN(C2)CCO
InChI
InChI=1S/C22H35NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h16-19,24-25H,1,3-14H2,2H3
InChIKey
KNYGXNFGZONVKK-UHFFFAOYSA-N
Compound name
13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

345.26678 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.274056 184.1
[M+Na]+ 368.255998 184.7
[M-H]- 344.259504 178.6
[M+NH4]+ 363.300603 205.2
[M+K]+ 384.229938 177.7
[M+H-H2O]+ 328.264040 172.3
[M+HCOO]- 390.264981 179.1
[M+CH3COO]- 404.280631 187.8
[M+Na-2H]- 366.241446 188.2
[M]+ 345.26623142 176.1
[M]- 345.26732858 176.1
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