CID 86289858

Bhos#40

Structural Information

Molecular Formula
C28H54O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C28H54O7/c1-23-25(30)22-26(31)28(35-23)34-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-24(29)21-27(32)33/h23-26,28-31H,2-22H2,1H3,(H,32,33)/t23-,24+,25+,26+,28+/m0/s1
InChIKey
JFATZVZKPLWHAI-HWRPZNHGSA-N
Compound name
(3R)-22-[(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

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.39424 232.4
[M+Na]+ 525.37618 228.6
[M-H]- 501.37968 227.1
[M+NH4]+ 520.42078 225.4
[M+K]+ 541.35012 225.2
[M+H-H2O]+ 485.38422 223.8
[M+HCOO]- 547.38516 240.6
[M+CH3COO]- 561.40081 238.3
[M+Na-2H]- 523.36163 223.2
[M]+ 502.38641 237.4
[M]- 502.38751 237.4
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.