CID 86289849

1355682-79-9

Structural Information

Molecular Formula
C19H36O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C19H36O7/c1-14-16(21)13-17(22)19(26-14)25-11-9-7-5-3-2-4-6-8-10-15(20)12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16+,17+,19+/m0/s1
InChIKey
XUIRIUDIZICRKQ-SEFVSHJNSA-N
Compound name
(3R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

376.2461 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.25338 194.0
[M+Na]+ 399.23532 194.1
[M-H]- 375.23882 190.5
[M+NH4]+ 394.27992 201.7
[M+K]+ 415.20926 192.5
[M+H-H2O]+ 359.24336 186.9
[M+HCOO]- 421.24430 203.3
[M+CH3COO]- 435.25995 212.2
[M+Na-2H]- 397.22077 189.1
[M]+ 376.24555 195.8
[M]- 376.24665 195.8
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