CID 11734972

Deacetylserrulatin b

Structural Information

Molecular Formula
C35H44O12
SMILES
C[C@@H]1C[C@]2(/C(=C/[C@]([C@@H]([C@@H]([C@H](C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)/[C@H]1OC(=O)C3=CC=CC=C3)OC(=O)C
InChI
InChI=1S/C35H44O12/c1-19-15-16-33(7,8)30(44-22(4)37)28(43-21(3)36)31(45-23(5)38)34(9,42)18-26-27(46-32(41)25-13-11-10-12-14-25)20(2)17-35(26,29(19)40)47-24(6)39/h10-16,18-20,27-28,30-31,42H,17H2,1-9H3/b16-15+,26-18+/t19-,20+,27-,28+,30+,31+,34-,35+/m0/s1
InChIKey
MGQBTBLHNLYVIS-MXPQHFOLSA-N
Compound name
[(1S,2R,3aR,5S,6E,9S,10R,11R,12S,13E)-3a,9,10,11-tetraacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,5,9,10,11-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.28326 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.29054 235.0
[M+Na]+ 679.27248 238.9
[M-H]- 655.27598 238.9
[M+NH4]+ 674.31708 240.8
[M+K]+ 695.24642 242.4
[M+H-H2O]+ 639.28052 235.7
[M+HCOO]- 701.28146 243.6
[M+CH3COO]- 715.29711 264.4
[M+Na-2H]- 677.25793 228.5
[M]+ 656.28271 243.1
[M]- 656.28381 243.1
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.