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

literature stripe

Patent stripe

patents stripe