CID 10479487

137433-01-3

Structural Information

Molecular Formula
C29H50O4
SMILES
CCCCCCCCCCC[C@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OCC1=CC=CC=C1
InChI
InChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)/t26-,27+,28+/m1/s1
InChIKey
NYMBAVXCWMVOCP-PKTNWEFCSA-N
Compound name
(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

462.3709 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 228.0
[M+Na]+ 485.36012 224.8
[M-H]- 461.36362 224.9
[M+NH4]+ 480.40472 234.2
[M+K]+ 501.33406 220.0
[M+H-H2O]+ 445.36816 218.7
[M+HCOO]- 507.36910 239.7
[M+CH3COO]- 521.38475 235.8
[M+Na-2H]- 483.34557 219.6
[M]+ 462.37035 233.7
[M]- 462.37145 233.7
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

patents stripe