CID 6482067

(2r,4s,5s,6r)-2-[(2s)-2,3-di(docosanoyloxy)propoxy]-4,5-disulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C56H106O28S5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C56H106O28S5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(57)76-44-47(79-51(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-77-56(55(59)60)43-48(81-86(64,65)66)52(83-88(70,71)72)54(80-56)53(84-89(73,74)75)49(82-87(67,68)69)46-78-85(61,62)63/h47-49,52-54H,3-46H2,1-2H3,(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/t47-,48+,49-,52-,53-,54-,56-/m1/s1
InChIKey
YRCVLSXNDFYRRZ-ZEVNMBTESA-N
Compound name
(2R,4S,5S,6R)-2-[(2S)-2,3-di(docosanoyloxy)propoxy]-4,5-disulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1386.5474 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1387.5547 259.1
[M+Na]+ 1409.5366 264.6
[M-H]- 1385.5401 264.0
[M+NH4]+ 1404.5812 262.4
[M+K]+ 1425.5106 249.2
[M+H-H2O]+ 1369.5447 251.3
[M+HCOO]- 1431.5456 263.8
[M+CH3COO]- 1445.5613 331.6
[M+Na-2H]- 1407.5221 287.5
[M]+ 1386.5469 273.6
[M]- 1386.5479 273.6
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.