CID 125181411

929042-39-7

Structural Information

Molecular Formula
C20H28N2O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC5=C(C[C@]34C)C=NN5
InChI
InChI=1S/C20H28N2O/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17-12(11-21-22-17)10-20(13,16)2/h9,11,14-16,18,23H,3-8,10H2,1-2H3,(H,21,22)/t14-,15-,16-,18-,19-,20-/m0/s1
InChIKey
TZVXVVYNTVBMQS-GJCUDGATSA-N
Compound name
(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

312.22015 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.227426 179.6
[M+Na]+ 335.209368 186.4
[M-H]- 311.212874 180.4
[M+NH4]+ 330.253973 201.6
[M+K]+ 351.183308 178.4
[M+H-H2O]+ 295.217410 171.4
[M+HCOO]- 357.218351 186.7
[M+CH3COO]- 371.234001 187.7
[M+Na-2H]- 333.194816 179.1
[M]+ 312.21960142 172.2
[M]- 312.22069858 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.