CID 6481426

[trihydroxy-(methoxycarbonyloxymethyl)-tetramethyl-oxo-[?]yl] dodecanoate

Structural Information

Molecular Formula
C34H52O9
SMILES
CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)COC(=O)OC)O)O)O)C)C
InChI
InChI=1S/C34H52O9/c1-7-8-9-10-11-12-13-14-15-16-25(35)43-33-19-22(3)32-18-21(2)27(36)34(32,40)28(37)23(20-42-30(39)41-6)17-24(29(32)38)26(33)31(33,4)5/h17-18,22,24,26-28,36-37,40H,7-16,19-20H2,1-6H3/t22-,24+,26-,27+,28-,32+,33+,34-/m1/s1
InChIKey
GKSJMBFMBQLXBV-MUZUUZOVSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-7-(methoxycarbonyloxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.36115 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36843 226.5
[M+Na]+ 627.35037 231.6
[M-H]- 603.35387 229.8
[M+NH4]+ 622.39497 234.4
[M+K]+ 643.32431 229.8
[M+H-H2O]+ 587.35841 226.2
[M+HCOO]- 649.35935 229.9
[M+CH3COO]- 663.37500 254.4
[M+Na-2H]- 625.33582 224.2
[M]+ 604.36060 234.2
[M]- 604.36170 234.2
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.