CID 14753158

(2s,3s,4r,6r)-3-hydroxy-2,4,6-trimethyloctanoic acid

Structural Information

Molecular Formula
C11H22O3
SMILES
CC[C@@H](C)C[C@@H](C)[C@@H]([C@H](C)C(=O)O)O
InChI
InChI=1S/C11H22O3/c1-5-7(2)6-8(3)10(12)9(4)11(13)14/h7-10,12H,5-6H2,1-4H3,(H,13,14)/t7-,8-,9+,10+/m1/s1
InChIKey
PTBSRFJPVULOFP-IMSYWVGJSA-N
Compound name
(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.16417 151.4
[M+Na]+ 225.14611 154.9
[M-H]- 201.14961 148.3
[M+NH4]+ 220.19071 168.9
[M+K]+ 241.12005 154.8
[M+H-H2O]+ 185.15415 146.7
[M+HCOO]- 247.15509 166.5
[M+CH3COO]- 261.17074 186.6
[M+Na-2H]- 223.13156 148.4
[M]+ 202.15634 151.1
[M]- 202.15744 151.1
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

No patent data available for this compound.