CID 53477715

Suleparoid

Structural Information

Molecular Formula
C14H25NO21S3
SMILES
CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)O)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1
InChIKey
AUQASCCBXZRMEG-RHKLHVFKSA-N
Compound name
(2S,3R,4R,5S,6R)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-4-hydroxy-6-methoxy-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

106
Patents

639.0081 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.01538 210.0
[M+Na]+ 661.99732 213.5
[M-H]- 638.00082 207.7
[M+NH4]+ 657.04192 211.5
[M+K]+ 677.97126 207.0
[M+H-H2O]+ 622.00536 204.1
[M+HCOO]- 684.00630 213.9
[M+CH3COO]- 698.02195 251.2
[M+Na-2H]- 659.98277 231.1
[M]+ 639.00755 216.6
[M]- 639.00865 216.6
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