CID 6481860

Ii-galcys[c14][c14] (l)

Structural Information

Molecular Formula
C37H72N2O7S
SMILES
CCCCCCCCCCCCCCNC(=O)[C@H](CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C37H72N2O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-36(45)30(29-47-37-35(44)34(43)33(42)31(28-40)46-37)39-32(41)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33-35,37,40,42-44H,3-29H2,1-2H3,(H,38,45)(H,39,41)/t30-,31+,33-,34-,35+,37-/m0/s1
InChIKey
OEOWUPDFLKQCPI-ZOBHEDSNSA-N
Compound name
N-[(2R)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropan-2-yl]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.50604 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.51332 284.3
[M+Na]+ 711.49526 286.9
[M-H]- 687.49876 274.8
[M+NH4]+ 706.53986 279.5
[M+K]+ 727.46920 287.0
[M+H-H2O]+ 671.50330 281.2
[M+HCOO]- 733.50424 284.9
[M+CH3COO]- 747.51989 278.0
[M+Na-2H]- 709.48071 262.4
[M]+ 688.50549 277.0
[M]- 688.50659 277.0
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.