CID 86289854

Bhos#32

Structural Information

Molecular Formula
C24H46O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C24H46O7/c1-19-21(26)18-22(27)24(31-19)30-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(25)17-23(28)29/h19-22,24-27H,2-18H2,1H3,(H,28,29)/t19-,20+,21+,22+,24+/m0/s1
InChIKey
PLOMOPYTWRTKLB-YWCCWUOUSA-N
Compound name
(3R)-18-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

446.32434 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.33162 215.6
[M+Na]+ 469.31356 213.5
[M-H]- 445.31706 211.1
[M+NH4]+ 464.35816 220.4
[M+K]+ 485.28750 210.9
[M+H-H2O]+ 429.32160 207.6
[M+HCOO]- 491.32254 223.2
[M+CH3COO]- 505.33819 226.8
[M+Na-2H]- 467.29901 208.2
[M]+ 446.32379 219.1
[M]- 446.32489 219.1
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