CID 6481861

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

Structural Information

Molecular Formula
C37H71N3O7S
SMILES
CCCCCCCCCCCCCCNC(=O)[C@H](CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)NC(=O)CCCCCCCCCCC
InChI
InChI=1S/C37H71N3O7S/c1-4-6-8-10-12-14-15-16-18-20-22-24-26-38-36(46)30(40-32(43)25-23-21-19-17-13-11-9-7-5-2)28-48-37-33(39-29(3)42)35(45)34(44)31(27-41)47-37/h30-31,33-35,37,41,44-45H,4-28H2,1-3H3,(H,38,46)(H,39,42)(H,40,43)/t30-,31+,33+,34-,35+,37-/m0/s1
InChIKey
FIKVTZQXINRQRV-PWSKBVGNSA-N
Compound name
N-[(2R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-1-oxo-1-(tetradecylamino)propan-2-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.5013 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.50858 285.8
[M+Na]+ 724.49052 291.6
[M-H]- 700.49402 281.2
[M+NH4]+ 719.53512 284.3
[M+K]+ 740.46446 290.7
[M+H-H2O]+ 684.49856 283.6
[M+HCOO]- 746.49950 284.7
[M+CH3COO]- 760.51515 285.1
[M+Na-2H]- 722.47597 265.6
[M]+ 701.50075 277.5
[M]- 701.50185 277.5
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.