CID 6481420

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

Structural Information

Molecular Formula
C44H72O8
SMILES
CCCCCCCCCCCC(=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/C44H72O8/c1-7-9-11-13-15-17-19-21-23-25-35(46)51-40-31(3)28-42-32(4)29-43(52-36(47)26-24-22-20-18-16-14-12-10-8-2)37(41(43,5)6)34(39(42)49)27-33(30-45)38(48)44(40,42)50/h27-28,32,34,37-38,40,45,48,50H,7-26,29-30H2,1-6H3/t32-,34+,37-,38-,40+,42+,43+,44+/m1/s1
InChIKey
FJGRMZDGMSUPDX-ONYMFPJNSA-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] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.5227 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.52998 253.1
[M+Na]+ 751.51192 255.1
[M-H]- 727.51542 254.7
[M+NH4]+ 746.55652 257.1
[M+K]+ 767.48586 251.5
[M+H-H2O]+ 711.51996 252.0
[M+HCOO]- 773.52090 253.9
[M+CH3COO]- 787.53655 273.1
[M+Na-2H]- 749.49737 247.2
[M]+ 728.52215 261.9
[M]- 728.52325 261.9
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.