CID 6481862

Ii-gal[nh2]cys[c14][c12] (l)

Structural Information

Molecular Formula
C35H69N3O6S
SMILES
CCCCCCCCCCCCCCNC(=O)[C@H](CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)NC(=O)CCCCCCCCCCC
InChI
InChI=1S/C35H69N3O6S/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-37-34(43)28(27-45-35-31(36)33(42)32(41)29(26-39)44-35)38-30(40)24-22-20-18-16-12-10-8-6-4-2/h28-29,31-33,35,39,41-42H,3-27,36H2,1-2H3,(H,37,43)(H,38,40)/t28-,29+,31+,32-,33+,35-/m0/s1
InChIKey
MMLOWOWEMMLAQG-PCXGUQJCSA-N
Compound name
N-[(2R)-3-[(2S,3R,4R,5R,6R)-3-amino-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

659.4907 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.49798 277.0
[M+Na]+ 682.47992 282.4
[M-H]- 658.48342 269.8
[M+NH4]+ 677.52452 271.9
[M+K]+ 698.45386 280.4
[M+H-H2O]+ 642.48796 273.7
[M+HCOO]- 704.48890 277.4
[M+CH3COO]- 718.50455 277.6
[M+Na-2H]- 680.46537 256.7
[M]+ 659.49015 267.4
[M]- 659.49125 267.4
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.