CID 6480324

(1s,4s,5s,2r,10r,12r,14r,15r)-2,12,14,15-tetraacetyloxy-7,7,10,14-tetramethyl-3-methylene-5-(2-methylpropoxy)-6,11-dioxobicyclo[10.3.0]pentadec-8-en-4-yl acetate

Structural Information

Molecular Formula
C34H48O13
SMILES
C[C@H]1/C=C/C(C(=O)[C@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)(C)C
InChI
InChI=1S/C34H48O13/c1-17(2)15-42-28-27(44-21(6)36)19(4)26(43-20(5)35)25-31(45-22(7)37)33(12,46-23(8)38)16-34(25,47-24(9)39)29(40)18(3)13-14-32(10,11)30(28)41/h13-14,17-18,25-28,31H,4,15-16H2,1-3,5-12H3/b14-13+/t18-,25-,26-,27-,28-,31+,33+,34+/m0/s1
InChIKey
KAJOANIQLZYBLY-ICTJBGADSA-N
Compound name
[(1R,2R,3aR,5S,6E,10S,11S,13R,13aS)-1,2,3a,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropoxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.3095 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.31678 248.1
[M+Na]+ 687.29872 259.7
[M-H]- 663.30222 259.3
[M+NH4]+ 682.34332 269.4
[M+K]+ 703.27266 255.9
[M+H-H2O]+ 647.30676 254.6
[M+HCOO]- 709.30770 261.4
[M+CH3COO]- 723.32335 270.2
[M+Na-2H]- 685.28417 238.7
[M]+ 664.30895 251.4
[M]- 664.31005 251.4
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.