CID 5279217

[benzyloxymethoxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] decanoate

Structural Information

Molecular Formula
C38H54O8
SMILES
CCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OCOCC5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C38H54O8/c1-6-7-8-9-10-11-15-18-31(40)46-38-32(35(38,4)5)29-20-28(22-39)21-36(42)30(19-25(2)33(36)41)37(29,43)26(3)34(38)45-24-44-23-27-16-13-12-14-17-27/h12-14,16-17,19-20,26,29-30,32,34,39,42-43H,6-11,15,18,21-24H2,1-5H3/t26-,29+,30-,32-,34-,36-,37-,38-/m1/s1
InChIKey
HQDHJEGWHPBNDI-MNAUBHHSSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-(phenylmethoxymethoxy)-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

638.3819 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.38918 245.6
[M+Na]+ 661.37112 249.5
[M-H]- 637.37462 250.0
[M+NH4]+ 656.41572 252.4
[M+K]+ 677.34506 248.1
[M+H-H2O]+ 621.37916 242.2
[M+HCOO]- 683.38010 249.5
[M+CH3COO]- 697.39575 261.6
[M+Na-2H]- 659.35657 242.8
[M]+ 638.38135 254.5
[M]- 638.38245 254.5
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.