CID 5274326

[(2r,3r,4s,5r)-6-[[(3ar,4r,6r,6ar)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylcarbamoyloxy]-3,4,5-tri(hexadecanoyloxy)tetrahydropyran-2-yl]methyl hexadecanoate

Structural Information

Molecular Formula
C83H147N3O19S
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)NS(=O)(=O)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)N4C=CC(=O)NC4=O)OC(O3)(C)C)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C83H147N3O19S/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-70(88)96-65-67-74(100-71(89)60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)76(101-72(90)61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)78(102-73(91)62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)80(99-67)103-82(93)85-106(94,95)97-66-68-75-77(105-83(5,6)104-75)79(98-68)86-64-63-69(87)84-81(86)92/h63-64,67-68,74-80H,7-62,65-66H2,1-6H3,(H,85,93)(H,84,87,92)/t67-,68-,74-,75-,76+,77-,78-,79-,80?/m1/s1
InChIKey
OXKJOHJWEJODTQ-PEYJJVDSSA-N
Compound name
[(2R,3R,4S,5R)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylcarbamoyloxy]-3,4,5-tri(hexadecanoyloxy)oxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1522.0349 Da
Monoisotopic Mass

27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1523.0422 369.8
[M+Na]+ 1545.0241 370.5
[M-H]- 1521.0276 370.7
[M+NH4]+ 1540.0687 370.5
[M+K]+ 1560.9981 361.1
[M+H-H2O]+ 1505.0322 359.1
[M+HCOO]- 1567.0331 369.3
[M+CH3COO]- 1581.0488 400.1
[M+Na-2H]- 1543.0096 391.2
[M]+ 1522.0344 382.5
[M]- 1522.0354 382.5
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.