CID 138059640

Crodesta 4is

Structural Information

Molecular Formula
C84H158O15
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCC(C)C)O)O)COC(=O)CCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C84H158O15/c1-68(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-74(85)93-65-72-78(89)81(97-77(88)64-56-48-40-32-24-16-12-20-28-36-44-52-60-71(7)8)80(91)83(96-72)99-84(67-95-76(87)63-55-47-39-31-23-15-11-19-27-35-43-51-59-70(5)6)82(92)79(90)73(98-84)66-94-75(86)62-54-46-38-30-22-14-10-18-26-34-42-50-58-69(3)4/h68-73,78-83,89-92H,9-67H2,1-8H3/t72-,73-,78-,79-,80-,81+,82+,83-,84+/m1/s1
InChIKey
HOQCVZHXKCEGTC-CPNOTHRPSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(16-methylheptadecanoyloxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-4-(16-methylheptadecanoyloxy)oxan-2-yl]methyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

298
Patents

1407.16 Da
Monoisotopic Mass

29.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1408.1673 406.7
[M+Na]+ 1430.1492 399.6
[M+NH4]+ 1425.1938 408.2
[M+K]+ 1446.1232 410.3
[M-H]- 1406.1527 392.9
[M+Na-2H]- 1428.1347 394.6
[M]+ 1407.1595 403.8
[M]- 1407.1605 403.8
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

patents stripe