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

106
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 210.0
[M+Na]+ 483.27172 213.8
[M-H]- 459.27522 216.4
[M+NH4]+ 478.31632 225.5
[M+K]+ 499.24566 211.9
[M+H-H2O]+ 443.27976 203.2
[M+HCOO]- 505.28070 211.4
[M+CH3COO]- 519.29635 235.3
[M+Na-2H]- 481.25717 207.1
[M]+ 460.28195 206.1
[M]- 460.28305 206.1
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.