CID 129908166

Hydroxy-isobutyl-trimethyl-[?]one

Structural Information

Molecular Formula
C22H31NO2
SMILES
C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@H](C=C1C)C=C([C@@H]4[C@]3(C=CC4)O)C)CC(C)C
InChI
InChI=1S/C22H31NO2/c1-12(2)9-18-19-15(5)13(3)10-16-11-14(4)17-7-6-8-21(17,25)22(16,19)20(24)23-18/h6,8,10-12,15-19,25H,7,9H2,1-5H3,(H,23,24)/t15-,16-,17-,18+,19+,21+,22-/m1/s1
InChIKey
SJRPARRNABOJHF-STDRCYBHSA-N
Compound name
(1S,2S,6R,9R,12S,13R,14S)-2-hydroxy-7,11,12-trimethyl-14-(2-methylpropyl)-15-azatetracyclo[7.7.0.01,13.02,6]hexadeca-3,7,10-trien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.23547 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.242746 186.3
[M+Na]+ 364.224688 194.0
[M-H]- 340.228194 189.1
[M+NH4]+ 359.269293 208.1
[M+K]+ 380.198628 187.2
[M+H-H2O]+ 324.232730 181.3
[M+HCOO]- 386.233671 196.8
[M+CH3COO]- 400.249321 195.6
[M+Na-2H]- 362.210136 182.9
[M]+ 341.23492142 184.1
[M]- 341.23601858 184.1
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.