CID 499889

[hydroxy-dimethyl-oxo-(p-tolylsulfonyloxymethyl)[?]yl]methyl acetate

Structural Information

Molecular Formula
C29H40O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2([C@@H]3CC[C@H]4C[C@@H]5CC4([C@]3(CCC2=O)C)CC[C@@]5(COC(=O)C)O)C
InChI
InChI=1S/C29H40O7S/c1-19-5-8-23(9-6-19)37(33,34)36-17-26(3)24-10-7-21-15-22-16-28(21,27(24,4)12-11-25(26)31)13-14-29(22,32)18-35-20(2)30/h5-6,8-9,21-22,24,32H,7,10-18H2,1-4H3/t21-,22+,24-,26-,27-,28?,29-/m0/s1
InChIKey
OJVVHZDAONOPEA-YSKQCNFWSA-N
Compound name
[(2S,6R,7R,10S,12R,13R)-13-hydroxy-2,6-dimethyl-6-[(4-methylphenyl)sulfonyloxymethyl]-5-oxo-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.24945 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.25673 222.7
[M+Na]+ 555.23867 226.0
[M-H]- 531.24217 225.9
[M+NH4]+ 550.28327 239.8
[M+K]+ 571.21261 223.0
[M+H-H2O]+ 515.24671 217.0
[M+HCOO]- 577.24765 222.7
[M+CH3COO]- 591.26330 241.9
[M+Na-2H]- 553.22412 226.1
[M]+ 532.24890 225.9
[M]- 532.25000 225.9
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.