CID 25244339

Tetraacyldisaccharide 4-phosphate

Structural Information

Molecular Formula
C68H129N2O20P
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H](C([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
InChI
InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(86-67(61)81)50-85-68-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)87-68)90-91(82,83)84)89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64?,65-,66-,67+,68-/m1/s1
InChIKey
IGOWJNMPZZWOER-MIQULRCFSA-N
Compound name
[(2S,3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1324.8876 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.8949 364.4
[M+Na]+ 1347.8768 360.8
[M-H]- 1323.8803 366.2
[M+NH4]+ 1342.9214 363.5
[M+K]+ 1363.8508 352.9
[M+H-H2O]+ 1307.8849 348.8
[M+HCOO]- 1369.8858 362.5
[M+CH3COO]- 1383.9015 376.3
[M+Na-2H]- 1345.8623 396.4
[M]+ 1324.8871 367.9
[M]- 1324.8881 367.9
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.