CID 86289798

1355682-47-1

Structural Information

Molecular Formula
C27H52O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C27H52O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h23-25,27-29H,2-22H2,1H3,(H,30,31)/t23-,24+,25+,27+/m0/s1
InChIKey
QTWKPFXARCNFRK-AMBDWCSGSA-N
Compound name
21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

472.3764 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.38368 225.7
[M+Na]+ 495.36562 223.3
[M-H]- 471.36912 222.0
[M+NH4]+ 490.41022 230.4
[M+K]+ 511.33956 219.5
[M+H-H2O]+ 455.37366 217.1
[M+HCOO]- 517.37460 234.7
[M+CH3COO]- 531.39025 234.6
[M+Na-2H]- 493.35107 218.4
[M]+ 472.37585 231.4
[M]- 472.37695 231.4
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