CID 86573694

Schilancidilactone v

Structural Information

Molecular Formula
C31H38O11
SMILES
CC1=CC(OC1=O)C(C(C)C2C3C2(CCC45C(C67C(CC=C4C(=O)C3(O5)O)C(OC6CC(=O)O7)(C)C)O)C)OC(=O)C
InChI
InChI=1S/C31H38O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h7,11,14,17-19,21-23,26,36-37H,8-10,12H2,1-6H3
InChIKey
KTTADZKGPOZJIY-UHFFFAOYSA-N
Compound name
[2-(2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicos-12-en-17-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2414 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.24868 206.8
[M+Na]+ 609.23062 214.4
[M-H]- 585.23412 217.9
[M+NH4]+ 604.27522 217.0
[M+K]+ 625.20456 210.4
[M+H-H2O]+ 569.23866 210.6
[M+HCOO]- 631.23960 205.6
[M+CH3COO]- 645.25525 212.6
[M+Na-2H]- 607.21607 205.1
[M]+ 586.24085 213.0
[M]- 586.24195 213.0
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.