CID 6481865

Ii-galbae[c24][c12](oh)

Structural Information

Molecular Formula
C58H114N2O9
SMILES
CCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCCCCCCCCN(CCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)CCCCCCCCCCC)CCO
InChI
InChI=1S/C58H114N2O9/c1-3-5-7-9-11-27-31-35-39-43-53(63)59(47-49-61)45-41-37-33-29-25-23-21-19-17-15-13-14-16-18-20-22-24-26-30-34-38-42-46-60(54(64)44-40-36-32-28-12-10-8-6-4-2)48-50-68-58-57(67)56(66)55(65)52(51-62)69-58/h52,55-58,61-62,65-67H,3-51H2,1-2H3/t52-,55+,56+,57-,58-/m1/s1
InChIKey
MTGOXWAYTILNRX-DWCVBQGZSA-N
Compound name
N-[24-[dodecanoyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]tetracosyl]-N-(2-hydroxyethyl)dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

982.8524 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.85968 340.7
[M+Na]+ 1005.8416 342.8
[M-H]- 981.84512 330.5
[M+NH4]+ 1000.8862 342.6
[M+K]+ 1021.8156 350.4
[M+H-H2O]+ 965.84966 338.6
[M+HCOO]- 1027.8506 334.4
[M+CH3COO]- 1041.8663 334.9
[M+Na-2H]- 1003.8271 314.1
[M]+ 982.85185 337.2
[M]- 982.85295 337.2
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.