CID 16656782

Bc-7013

Structural Information

Molecular Formula
C29H40O5S
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)CSC4=CC=CC(=C4)CO)C
InChI
InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/m1/s1
InChIKey
KELRBTWVTDHIHS-KGTFJIFRSA-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-[3-(hydroxymethyl)phenyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.25964 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.26692 221.4
[M+Na]+ 523.24886 223.1
[M+NH4]+ 518.29346 223.7
[M+K]+ 539.22280 217.6
[M-H]- 499.25236 221.4
[M+Na-2H]- 521.23431 219.7
[M]+ 500.25909 221.8
[M]- 500.26019 221.8
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.