CID 23727909

(3r,7r,11r,15r)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one

Structural Information

Molecular Formula
C20H40O4
SMILES
C[C@H](CCC[C@](C)(CCC[C@@H](C)CO)O)CCC(=O)[C@H](C)CCO
InChI
InChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-22/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1
InChIKey
KVWYIWRSDKQRFM-SOAMZJECSA-N
Compound name
(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.29266 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.29994 194.2
[M+Na]+ 367.28188 194.0
[M-H]- 343.28538 188.1
[M+NH4]+ 362.32648 191.5
[M+K]+ 383.25582 191.5
[M+H-H2O]+ 327.28992 188.5
[M+HCOO]- 389.29086 204.5
[M+CH3COO]- 403.30651 212.1
[M+Na-2H]- 365.26733 188.4
[M]+ 344.29211 197.0
[M]- 344.29321 197.0
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.