CID 3037256

Dtxsid70974668

Structural Information

Molecular Formula
C22H34O6
SMILES
CC(=O)O[C@@H]1CC23C[C@@](C([C@@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O
InChI
InChI=1S/C22H34O6/c1-11-13-6-7-14-18(25)21(13,10-20(14,5)26)9-17(28-12(2)23)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14?,15-,16-,17+,18-,20+,21?,22-/m0/s1
InChIKey
PDRANESJGMJDLG-DSALRGQMSA-N
Compound name
[(3R,4R,6S,8S,10S,14R,16S)-4,6,14,16-tetrahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.242806 194.0
[M+Na]+ 417.224748 200.1
[M-H]- 393.228254 195.1
[M+NH4]+ 412.269353 216.1
[M+K]+ 433.198688 195.2
[M+H-H2O]+ 377.232790 192.9
[M+HCOO]- 439.233731 198.4
[M+CH3COO]- 453.249381 216.7
[M+Na-2H]- 415.210196 192.4
[M]+ 394.23498142 189.2
[M]- 394.23607858 189.2
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.