CID 497907

[acetoxymethyl-(furan-2-carbonyloxy)-dimethyl-methylene-[?]yl] furan-2-carboxylate

Structural Information

Molecular Formula
C32H38O8
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=O)C5=CC=CO5)C)OC(=O)C6=CC=CO6)C
InChI
InChI=1S/C32H38O8/c1-19-16-32-17-21(19)9-10-24(32)30(3)12-11-26(39-28(34)22-7-5-13-36-22)31(4,18-38-20(2)33)25(30)15-27(32)40-29(35)23-8-6-14-37-23/h5-8,13-14,21,24-27H,1,9-12,15-18H2,2-4H3/t21-,24-,25?,26+,27-,30-,31+,32-/m0/s1
InChIKey
NRYUZBLXADQKTA-VCUVTNFKSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-(furan-2-carbonyloxy)-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.25665 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.26393 227.2
[M+Na]+ 573.24587 230.3
[M-H]- 549.24937 238.3
[M+NH4]+ 568.29047 242.3
[M+K]+ 589.21981 229.4
[M+H-H2O]+ 533.25391 222.7
[M+HCOO]- 595.25485 234.7
[M+CH3COO]- 609.27050 248.0
[M+Na-2H]- 571.23132 221.9
[M]+ 550.25610 231.2
[M]- 550.25720 231.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.