CID 17748437

Petrosaspongiolide m

Structural Information

Molecular Formula
C27H40O6
SMILES
CC(=O)O[C@H]1[C@H]2CC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@]3([C@@H]2C[C@@H](O1)C5=CC(=O)OC5O)C)(C)C)C
InChI
InChI=1S/C27H40O6/c1-15(28)31-24-16-7-8-21-26(4,12-9-20-25(2,3)10-6-11-27(20,21)5)18(16)14-19(32-24)17-13-22(29)33-23(17)30/h13,16,18-21,23-24,30H,6-12,14H2,1-5H3/t16-,18+,19+,20-,21-,23?,24+,26-,27-/m0/s1
InChIKey
RVWQZLJUVIFAOY-GQLPRRODSA-N
Compound name
[(1S,3R,4aR,4bS,6aS,10aS,10bS,12aS)-3-(2-hydroxy-5-oxo-2H-furan-3-yl)-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

108
Patents

460.2825 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 210.9
[M+Na]+ 483.27172 218.1
[M+NH4]+ 478.31632 221.7
[M+K]+ 499.24566 209.6
[M-H]- 459.27522 215.6
[M+Na-2H]- 481.25717 211.0
[M]+ 460.28195 213.5
[M]- 460.28305 213.5
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

patents stripe