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
4
Annotation Hits

149
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

literature stripe

Patent stripe

patents stripe