CID 86289829

Bhas#40

Structural Information

Molecular Formula
C28H54O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C28H54O7/c1-22(34-28-26(31)21-25(30)23(2)35-28)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-24(29)20-27(32)33/h22-26,28-31H,3-21H2,1-2H3,(H,32,33)/t22-,23+,24-,25-,26-,28-/m1/s1
InChIKey
KNOOLMWLZZIQFQ-CWEZWLNASA-N
Compound name
(3R,21R)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

502.38696 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.39424 233.1
[M+Na]+ 525.37618 229.1
[M-H]- 501.37968 227.9
[M+NH4]+ 520.42078 226.4
[M+K]+ 541.35012 226.3
[M+H-H2O]+ 485.38422 224.7
[M+HCOO]- 547.38516 237.6
[M+CH3COO]- 561.40081 239.2
[M+Na-2H]- 523.36163 222.6
[M]+ 502.38641 237.5
[M]- 502.38751 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.