CID 121225507

3-o-hydroxyphthioceranoyl-2-o-stearoyl-2'-o-sulfo-alpha,alpha-trehalose

Structural Information

Molecular Formula
C70H134O17S
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C70H134O17S/c1-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-61(74)84-67-65(63(76)60(49-72)83-70(67)86-69-66(87-88(79,80)81)64(77)62(75)59(48-71)82-69)85-68(78)57(10)47-55(8)45-53(6)43-51(4)41-50(3)42-52(5)44-54(7)46-56(9)58(73)39-37-35-33-31-29-27-24-22-20-18-16-14-12-2/h50-60,62-67,69-73,75-77H,11-49H2,1-10H3,(H,79,80,81)/t50-,51+,52-,53+,54-,55+,56-,57+,58?,59-,60-,62-,63-,64+,65+,66-,67-,69-,70-/m1/s1
InChIKey
VWVPETHFNNBIKR-PNDNKMLWSA-N
Compound name
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1278.9342 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.9415 342.4
[M+Na]+ 1301.9234 342.7
[M-H]- 1277.9269 346.6
[M+NH4]+ 1296.9680 344.1
[M+K]+ 1317.8974 329.1
[M+H-H2O]+ 1261.9315 328.0
[M+HCOO]- 1323.9324 343.6
[M+CH3COO]- 1337.9481 366.5
[M+Na-2H]- 1299.9089 376.9
[M]+ 1278.9337 363.4
[M]- 1278.9347 363.4
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

No patent data available for this compound.