CID 6481863

Ii-gal[n-hac](sul)cys[c14][c12] (l)

Structural Information

Molecular Formula
C37H71N3O16S4
SMILES
CCCCCCCCCCCCCCNC(=O)[C@H](CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)NC(=O)CCCCCCCCCCC
InChI
InChI=1S/C37H71N3O16S4/c1-4-6-8-10-12-14-15-16-18-20-22-24-26-38-36(43)30(40-32(42)25-23-21-19-17-13-11-9-7-5-2)28-57-37-33(39-29(3)41)35(56-60(50,51)52)34(55-59(47,48)49)31(54-37)27-53-58(44,45)46/h30-31,33-35,37H,4-28H2,1-3H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t30-,31+,33+,34-,35+,37-/m0/s1
InChIKey
HEKDCAANRABXBJ-PWSKBVGNSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R)-2-(dodecanoylamino)-3-oxo-3-(tetradecylamino)propyl]sulfanyl-3,4-disulfooxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.3717 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.37898 260.2
[M+Na]+ 964.36092 266.2
[M-H]- 940.36442 261.1
[M+NH4]+ 959.40552 290.2
[M+K]+ 980.33486 255.4
[M+H-H2O]+ 924.36896 250.2
[M+HCOO]- 986.36990 283.9
[M+CH3COO]- 1000.3856 304.1
[M+Na-2H]- 962.34637 287.4
[M]+ 941.37115 282.9
[M]- 941.37225 282.9
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.