CID 111242

6877-73-2

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)C)OC1
InChI
InChI=1S/C30H46O4/c1-17-7-12-30(32-16-17)19(3)27-26(34-30)15-25-22-13-18(2)24-14-21(33-20(4)31)8-10-28(24,5)23(22)9-11-29(25,27)6/h17,19,21-23,25-27H,7-16H2,1-6H3/t17-,19+,21+,22-,23+,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey
OGEFDNIZNJRWMH-AUBPAKAUSA-N
Compound name
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13,19-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 218.1
[M+Na]+ 493.32882 221.8
[M-H]- 469.33232 225.0
[M+NH4]+ 488.37342 236.9
[M+K]+ 509.30276 217.2
[M+H-H2O]+ 453.33686 211.0
[M+HCOO]- 515.33780 218.1
[M+CH3COO]- 529.35345 223.8
[M+Na-2H]- 491.31427 211.2
[M]+ 470.33905 212.5
[M]- 470.34015 212.5
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.