CID 6481419

[dodecanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] octadecanoate

Structural Information

Molecular Formula
C50H84O8
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@](C4(C)C)(C[C@H]3C)OC(=O)CCCCCCCCCCC)CO)O)O)C
InChI
InChI=1S/C50H84O8/c1-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-41(52)57-46-37(3)34-48-38(4)35-49(58-42(53)32-30-28-26-23-16-14-12-10-8-2)43(47(49,5)6)40(45(48)55)33-39(36-51)44(54)50(46,48)56/h33-34,38,40,43-44,46,51,54,56H,7-32,35-36H2,1-6H3/t38-,40+,43-,44-,46+,48+,49+,50+/m1/s1
InChIKey
WAPXVQUHVPEFRF-NVJJZNCMSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12S,14R)-12-dodecanoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.61664 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.62392 269.8
[M+Na]+ 835.60586 269.6
[M-H]- 811.60936 270.3
[M+NH4]+ 830.65046 271.1
[M+K]+ 851.57980 265.6
[M+H-H2O]+ 795.61390 268.2
[M+HCOO]- 857.61484 269.0
[M+CH3COO]- 871.63049 284.5
[M+Na-2H]- 833.59131 262.0
[M]+ 812.61609 279.8
[M]- 812.61719 279.8
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

No patent data available for this compound.