CID 11635846

[(1s,3r,5s,7r,9s,10s,12r,14r,15s,18r,19r,20r,22s,23r)-20-acetyloxy-10,14,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate

Structural Information

Molecular Formula
C32H44O12
SMILES
C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)O)CC[C@]6([C@@]5(C[C@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C
InChI
InChI=1S/C32H44O12/c1-15-9-25(42-17(3)34)32(38)28(40-15)43-22-11-19-5-6-21-20(30(19,36)12-23(22)44-32)7-8-29(4)27(18-10-26(35)39-14-18)24(41-16(2)33)13-31(21,29)37/h10,15,19-25,27-28,36-38H,5-9,11-14H2,1-4H3/t15-,19+,20+,21-,22-,23-,24-,25+,27+,28+,29-,30-,31+,32+/m1/s1
InChIKey
GTDWVHHOYGPTHH-AWNWBXKYSA-N
Compound name
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-20-acetyloxy-10,14,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.28326 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29054 248.2
[M+Na]+ 643.27248 247.4
[M-H]- 619.27598 245.1
[M+NH4]+ 638.31708 248.4
[M+K]+ 659.24642 250.7
[M+H-H2O]+ 603.28052 241.9
[M+HCOO]- 665.28146 250.1
[M+CH3COO]- 679.29711 253.8
[M+Na-2H]- 641.25793 262.9
[M]+ 620.28271 250.9
[M]- 620.28381 250.9
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

No patent data available for this compound.