CID 6482073

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

Structural Information

Molecular Formula
C12H21NO21S4
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)(C(=O)O)OC)OS(=O)(=O)O
InChI
InChI=1S/C12H21NO21S4/c1-5(14)13-8-6(32-36(20,21)22)3-12(29-2,11(15)16)31-10(8)9(34-38(26,27)28)7(33-37(23,24)25)4-30-35(17,18)19/h6-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t6-,7+,8+,9+,10+,12+/m0/s1
InChIKey
SVLARHKBBBDZTR-MIDKXNQYSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-methoxy-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.9489 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.95618 170.5
[M+Na]+ 665.93812 176.1
[M-H]- 641.94162 172.1
[M+NH4]+ 660.98272 173.8
[M+K]+ 681.91206 166.0
[M+H-H2O]+ 625.94616 163.3
[M+HCOO]- 687.94710 177.0
[M+CH3COO]- 701.96275 243.2
[M+Na-2H]- 663.92357 194.1
[M]+ 642.94835 185.7
[M]- 642.94945 185.7
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.