CID 503318

Chembl2303758

Structural Information

Molecular Formula
C86H155N3O19S
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)OC(C)C)OC(C)C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C86H155N3O19S/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-74(91)99-67-71-78(105-75(92)62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)80(106-76(93)63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)82(107-77(94)64-60-56-52-48-44-40-36-32-28-24-20-16-12-4)84(104-71)108-86(96)88-109(97,98)100-68-72-79(101-69(5)6)81(102-70(7)8)83(103-72)89-66-65-73(90)87-85(89)95/h65-66,69-72,78-84H,9-64,67-68H2,1-8H3,(H,88,96)(H,87,90,95)/t71-,72-,78-,79-,80+,81-,82-,83-,84-/m1/s1
InChIKey
LBNMGVRQPRIUFY-PJHKQICHSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxysulfonylcarbamoyloxy]-3,4,5-tri(hexadecanoyloxy)oxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1566.0975 Da
Monoisotopic Mass

28.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1567.1048 388.0
[M+Na]+ 1589.0867 389.1
[M-H]- 1565.0902 389.4
[M+NH4]+ 1584.1313 388.3
[M+K]+ 1605.0607 373.0
[M+H-H2O]+ 1549.0948 372.0
[M+HCOO]- 1611.0957 386.8
[M+CH3COO]- 1625.1114 405.4
[M+Na-2H]- 1587.0722 412.0
[M]+ 1566.0970 403.2
[M]- 1566.0980 403.2
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.