CID 131634604

Nomcort tq-5

Structural Information

Molecular Formula
C102H192O16
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C102H192O16/c1-83(2)71-61-51-41-31-21-11-16-26-36-46-56-66-76-90(103)111-81-88-95(108)98(115-92(105)78-68-58-48-38-28-18-13-23-33-43-53-63-73-85(5)6)97(110)101(113-88)118-102-100(117-94(107)80-70-60-50-40-30-20-15-25-35-45-55-65-75-87(9)10)99(116-93(106)79-69-59-49-39-29-19-14-24-34-44-54-64-74-86(7)8)96(109)89(114-102)82-112-91(104)77-67-57-47-37-27-17-12-22-32-42-52-62-72-84(3)4/h83-89,95-102,108-110H,11-82H2,1-10H3/t88-,89-,95-,96-,97-,98+,99+,100-,101-,102-/m1/s1
InChIKey
ADEMQFYURMXGEM-OGZIYGEVSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(16-methylheptadecanoyloxy)-6-(16-methylheptadecanoyloxymethyl)oxan-2-yl]oxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1673.421 Da
Monoisotopic Mass

38.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1674.4283 448.5
[M+Na]+ 1696.4102 447.0
[M-H]- 1672.4137 439.2
[M+NH4]+ 1691.4548 470.2
[M+K]+ 1712.3842 471.9
[M+H-H2O]+ 1656.4183 453.6
[M+HCOO]- 1718.4192 428.9
[M+CH3COO]- 1732.4349 418.4
[M+Na-2H]- 1694.3957 416.5
[M]+ 1673.4205 474.6
[M]- 1673.4215 474.6
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.