CID 12111610

848129-54-4

Structural Information

Molecular Formula
C28H38O7S
SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)COS(=O)(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C28H38O7S/c1-6-26(4)16-22(35-23(30)17-34-36(32,33)20-10-8-7-9-11-20)27(5)18(2)12-14-28(19(3)25(26)31)15-13-21(29)24(27)28/h6-11,18-19,22,24-25,31H,1,12-17H2,2-5H3/t18-,19+,22-,24+,25+,26-,27+,28+/m1/s1
InChIKey
IADBLSFNRDGQLM-OTMGWZHQSA-N
Compound name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(benzenesulfonyloxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2338 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24108 217.7
[M+Na]+ 541.22302 221.0
[M-H]- 517.22652 219.8
[M+NH4]+ 536.26762 224.0
[M+K]+ 557.19696 219.7
[M+H-H2O]+ 501.23106 213.7
[M+HCOO]- 563.23200 218.6
[M+CH3COO]- 577.24765 247.0
[M+Na-2H]- 539.20847 212.1
[M]+ 518.23325 218.3
[M]- 518.23435 218.3
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.