CID 476603

[(2r,4r,5r,6r)-5-acetamido-2-(hydroxymethyl)-6-[(2s)-2-(octadecanoylamino)-3-oxo-3-(tetradecylamino)propoxy]-3-sulfooxy-tetrahydropyran-4-yl] hydrogen sulfate

Structural Information

Molecular Formula
C43H83N3O14S2
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H](C([C@H](O1)CO)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)C(=O)NCCCCCCCCCCCCCC
InChI
InChI=1S/C43H83N3O14S2/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-38(49)46-36(42(50)44-32-30-28-26-24-22-17-15-13-11-9-7-5-2)34-57-43-39(45-35(3)48)41(60-62(54,55)56)40(37(33-47)58-43)59-61(51,52)53/h36-37,39-41,43,47H,4-34H2,1-3H3,(H,44,50)(H,45,48)(H,46,49)(H,51,52,53)(H,54,55,56)/t36-,37+,39+,40?,41+,43+/m0/s1
InChIKey
AGFUQPNQYRIGJL-ZDZAXZEGSA-N
Compound name
[(2R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[(2S)-2-(octadecanoylamino)-3-oxo-3-(tetradecylamino)propoxy]-3-sulfooxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

929.5316 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.53888 302.6
[M+Na]+ 952.52082 303.0
[M-H]- 928.52432 303.6
[M+NH4]+ 947.56542 308.9
[M+K]+ 968.49476 306.9
[M+H-H2O]+ 912.52886 297.4
[M+HCOO]- 974.52980 301.6
[M+CH3COO]- 988.54545 314.9
[M+Na-2H]- 950.50627 280.7
[M]+ 929.53105 304.0
[M]- 929.53215 304.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.