CID 493765

[dihydroxy-(hydroxymethyl)-dimethyl-[?]yl]methyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C27H40O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@]2(CCC34C[C@H]2C[C@@H]3CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)CO)O)C)O
InChI
InChI=1S/C27H40O6S/c1-18-4-7-21(8-5-18)34(31,32)33-17-27(30)13-12-26-15-20(27)14-19(26)6-9-22-24(2,16-28)23(29)10-11-25(22,26)3/h4-5,7-8,19-20,22-23,28-30H,6,9-17H2,1-3H3/t19-,20+,22-,23+,24-,25-,26?,27-/m0/s1
InChIKey
VJWNKKQFRDTYSA-QOIVBDGDSA-N
Compound name
[(2S,5R,6R,7R,10S,12R,13R)-5,13-dihydroxy-6-(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.25455 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.26183 215.2
[M+Na]+ 515.24377 218.9
[M-H]- 491.24727 216.3
[M+NH4]+ 510.28837 233.0
[M+K]+ 531.21771 214.3
[M+H-H2O]+ 475.25181 210.0
[M+HCOO]- 537.25275 213.6
[M+CH3COO]- 551.26840 231.2
[M+Na-2H]- 513.22922 219.1
[M]+ 492.25400 215.2
[M]- 492.25510 215.2
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.