CID 86289818

1355682-52-8

Structural Information

Molecular Formula
C17H32O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C17H32O7/c1-11(23-17-15(20)10-14(19)12(2)24-17)7-5-3-4-6-8-13(18)9-16(21)22/h11-15,17-20H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13-,14-,15-,17-/m1/s1
InChIKey
NJSZAOQCCDFSCR-DZGCXMPZSA-N
Compound name
(3R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

348.2148 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.22208 185.3
[M+Na]+ 371.20402 186.2
[M-H]- 347.20752 182.4
[M+NH4]+ 366.24862 194.2
[M+K]+ 387.17796 185.6
[M+H-H2O]+ 331.21206 178.9
[M+HCOO]- 393.21300 194.4
[M+CH3COO]- 407.22865 207.4
[M+Na-2H]- 369.18947 180.2
[M]+ 348.21425 185.8
[M]- 348.21535 185.8
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