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]+ 471.346876 218.1
[M+Na]+ 493.328818 221.8
[M-H]- 469.332324 225.0
[M+NH4]+ 488.373423 236.9
[M+K]+ 509.302758 217.2
[M+H-H2O]+ 453.336860 211.0
[M+HCOO]- 515.337801 218.1
[M+CH3COO]- 529.353451 223.8
[M+Na-2H]- 491.314266 211.2
[M]+ 470.33905142 212.5
[M]- 470.34014858 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.