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
3
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 406.9
[M+Na]+ 1430.1492 407.0
[M-H]- 1406.1527 398.5
[M+NH4]+ 1425.1938 422.7
[M+K]+ 1446.1232 424.9
[M+H-H2O]+ 1390.1573 410.4
[M+HCOO]- 1452.1582 393.0
[M+CH3COO]- 1466.1739 386.0
[M+Na-2H]- 1428.1347 376.2
[M]+ 1407.1595 422.4
[M]- 1407.1605 422.4
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