CID 9851101

Toosendanin

Structural Information

Molecular Formula
C30H38O11
SMILES
CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
InChI
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
InChIKey
NAHTXVIXCMUDLF-RFNFAWMESA-N
Compound name
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

148
References

528
Patents

574.2414 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.24868 214.1
[M+Na]+ 597.23062 220.7
[M-H]- 573.23412 221.7
[M+NH4]+ 592.27522 224.1
[M+K]+ 613.20456 223.7
[M+H-H2O]+ 557.23866 213.5
[M+HCOO]- 619.23960 208.5
[M+CH3COO]- 633.25525 220.0
[M+Na-2H]- 595.21607 215.2
[M]+ 574.24085 222.9
[M]- 574.24195 222.9
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.