CID 86289693

1186217-43-5

Structural Information

Molecular Formula
C19H36O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C19H36O6/c1-14(24-19-17(21)13-16(20)15(2)25-19)11-9-7-5-3-4-6-8-10-12-18(22)23/h14-17,19-21H,3-13H2,1-2H3,(H,22,23)/t14-,15+,16-,17-,19-/m1/s1
InChIKey
LCCMRNZRAPDWCS-FSNPWBFUSA-N
Compound name
(12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

360.2512 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.25848 191.7
[M+Na]+ 383.24042 192.5
[M-H]- 359.24392 189.7
[M+NH4]+ 378.28502 201.0
[M+K]+ 399.21436 191.0
[M+H-H2O]+ 343.24846 184.7
[M+HCOO]- 405.24940 202.4
[M+CH3COO]- 419.26505 212.2
[M+Na-2H]- 381.22587 187.1
[M]+ 360.25065 193.9
[M]- 360.25175 193.9
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