CID 86289853

1355682-83-5

Structural Information

Molecular Formula
C23H44O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C23H44O7/c1-18-20(25)17-21(26)23(30-18)29-15-13-11-9-7-5-3-2-4-6-8-10-12-14-19(24)16-22(27)28/h18-21,23-26H,2-17H2,1H3,(H,27,28)/t18-,19+,20+,21+,23+/m0/s1
InChIKey
AVROBGCULUIOHS-QBRBXANFSA-N
Compound name
(3R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

432.30872 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.31600 211.3
[M+Na]+ 455.29794 209.7
[M-H]- 431.30144 207.0
[M+NH4]+ 450.34254 216.7
[M+K]+ 471.27188 207.3
[M+H-H2O]+ 415.30598 203.5
[M+HCOO]- 477.30692 219.3
[M+CH3COO]- 491.32257 223.9
[M+Na-2H]- 453.28339 204.4
[M]+ 432.30817 214.5
[M]- 432.30927 214.5
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