CID 132917042

1173998-80-5

Structural Information

Molecular Formula
C20H28N2O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(CC5=C(C4)NNC5=O)C
InChI
InChI=1S/C20H28N2O2/c1-19-8-7-15-12(14(19)5-6-17(19)23)4-3-11-9-16-13(10-20(11,15)2)18(24)22-21-16/h11-12,14-15H,3-10H2,1-2H3,(H2,21,22,24)/t11-,12-,14-,15-,19-,20-/m0/s1
InChIKey
IBVOKGNUOPSVJY-PYDDOUHJSA-N
Compound name
(1S,2S,10S,13R,14S,18S)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icos-4(8)-ene-5,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.2151 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.22238 182.6
[M+Na]+ 351.20432 189.6
[M-H]- 327.20782 183.3
[M+NH4]+ 346.24892 204.0
[M+K]+ 367.17826 181.3
[M+H-H2O]+ 311.21236 175.1
[M+HCOO]- 373.21330 188.6
[M+CH3COO]- 387.22895 190.4
[M+Na-2H]- 349.18977 180.9
[M]+ 328.21455 174.3
[M]- 328.21565 174.3
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.