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]+ 342.24275 186.3
[M+Na]+ 364.22469 194.0
[M-H]- 340.22819 189.1
[M+NH4]+ 359.26929 208.1
[M+K]+ 380.19863 187.2
[M+H-H2O]+ 324.23273 181.3
[M+HCOO]- 386.23367 196.8
[M+CH3COO]- 400.24932 195.6
[M+Na-2H]- 362.21014 182.9
[M]+ 341.23492 184.1
[M]- 341.23602 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.