CID 91820341

Acetyl-andilesin a

Structural Information

Molecular Formula
C27H34O7
SMILES
CC(=O)O[C@@H]1[C@@H]2C(=O)OC[C@]23[C@]4(C[C@@H]5[C@]3(CC[C@@H]6[C@@]5(C=CC(=O)OC6(C)C)C)C[C@@]1(C4=O)C)C
InChI
InChI=1S/C27H34O7/c1-14(28)33-19-18-20(30)32-13-27(18)25(6)11-16-23(4)9-8-17(29)34-22(2,3)15(23)7-10-26(16,27)12-24(19,5)21(25)31/h8-9,15-16,18-19H,7,10-13H2,1-6H3/t15-,16-,18+,19+,23-,24-,25-,26-,27+/m0/s1
InChIKey
YSZFXAVEXUBSAP-YGDRGTHPSA-N
Compound name
[(1S,4R,10R,11S,13R,15S,16R,17R,21R)-5,5,10,13,15-pentamethyl-7,14,18-trioxo-6,19-dioxahexacyclo[13.6.1.01,11.04,10.013,21.017,21]docos-8-en-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

470.23044 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.23772 189.7
[M+Na]+ 493.21966 193.6
[M+NH4]+ 488.26426 203.0
[M+K]+ 509.19360 185.5
[M-H]- 469.22316 189.9
[M+Na-2H]- 491.20511 189.2
[M]+ 470.22989 191.0
[M]- 470.23099 191.0
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

No patent data available for this compound.