CID 6476938

Nmso3

Structural Information

Molecular Formula
C60H117NO23S4
SMILES
CCCCCCCCCCCCCCCCCCCCCCOCC(C)(COCCCCCCCCCCCCCCCCCCCCCC)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)NC(=O)C)OS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C60H117NO23S4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-77-49-59(4,50-78-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)51-79-60(58(63)64)47-53(82-86(68,69)70)55(61-52(3)62)57(81-60)56(84-88(74,75)76)54(83-87(71,72)73)48-80-85(65,66)67/h53-57H,5-51H2,1-4H3,(H,61,62)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t53-,54+,55+,56+,57+,60+/m0/s1
InChIKey
NJRNVRGEEREBQB-QTEMGZPPSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[3-docosoxy-2-(docosoxymethyl)-2-methylpropoxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

1347.69 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1348.6973 288.4
[M+Na]+ 1370.6792 294.4
[M-H]- 1346.6827 291.2
[M+NH4]+ 1365.7238 291.1
[M+K]+ 1386.6532 278.1
[M+H-H2O]+ 1330.6873 278.2
[M+HCOO]- 1392.6882 291.9
[M+CH3COO]- 1406.7039 343.4
[M+Na-2H]- 1368.6647 316.3
[M]+ 1347.6895 302.4
[M]- 1347.6905 302.4
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.