CID 6481422

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

Structural Information

Molecular Formula
C39H56O7
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)COCC5=CC=CC=C5)O)O)O)C)C
InChI
InChI=1S/C39H56O7/c1-6-7-8-9-10-11-12-13-17-20-31(40)46-38-23-27(3)37-22-26(2)33(41)39(37,44)34(42)29(25-45-24-28-18-15-14-16-19-28)21-30(35(37)43)32(38)36(38,4)5/h14-16,18-19,21-22,27,30,32-34,41-42,44H,6-13,17,20,23-25H2,1-5H3/t27-,30+,32-,33+,34-,37+,38+,39-/m1/s1
InChIKey
UNTDGQFDGLBJAS-ANEFMRHQSA-N
Compound name
[(1S,4S,5R,6R,9S,10R,12S,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-(phenylmethoxymethyl)-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

636.4026 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.40988 239.0
[M+Na]+ 659.39182 244.1
[M-H]- 635.39532 244.5
[M+NH4]+ 654.43642 245.8
[M+K]+ 675.36576 240.8
[M+H-H2O]+ 619.39986 236.8
[M+HCOO]- 681.40080 242.9
[M+CH3COO]- 695.41645 259.5
[M+Na-2H]- 657.37727 235.6
[M]+ 636.40205 244.7
[M]- 636.40315 244.7
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.