CID 6482050

(2r,4s,5s,6r)-5-acetamido-2-[(2r)-2,3-didecoxypropoxy]-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C34H65NO23S4
SMILES
CCCCCCCCCCOC[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)NC(=O)C)OS(=O)(=O)O)C(=O)O)OCCCCCCCCCC
InChI
InChI=1S/C34H65NO23S4/c1-4-6-8-10-12-14-16-18-20-51-23-27(52-21-19-17-15-13-11-9-7-5-2)24-53-34(33(37)38)22-28(56-60(42,43)44)30(35-26(3)36)32(55-34)31(58-62(48,49)50)29(57-61(45,46)47)25-54-59(39,40)41/h27-32H,4-25H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t27-,28+,29-,30-,31-,32-,34-/m1/s1
InChIKey
SBUOBCKFINAFTF-JYWVFQTESA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-didecoxypropoxy]-4-sulfooxy-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

983.283 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.29028 226.6
[M+Na]+ 1006.2722 231.6
[M-H]- 982.27572 229.2
[M+NH4]+ 1001.3168 229.6
[M+K]+ 1022.2462 218.8
[M+H-H2O]+ 966.28026 217.8
[M+HCOO]- 1028.2812 231.6
[M+CH3COO]- 1042.2969 296.1
[M+Na-2H]- 1004.2577 253.1
[M]+ 983.28245 242.1
[M]- 983.28355 242.1
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.