CID 47926

(1s,3r,8r,10s,12r,14s,18r,19r,22s)-5,7,22-trihydroxy-8,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-6-one

Structural Information

Molecular Formula
C29H40O9
SMILES
C[C@@H]1C(C(=O)C2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CCC5C4CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)C[C@H]3O2)C)O)O
InChI
InChI=1S/C29H40O9/c1-14-23(31)24(32)29(34)25(36-14)37-21-12-26(2)16(11-20(21)38-29)4-5-19-18(26)6-8-27(3)17(7-9-28(19,27)33)15-10-22(30)35-13-15/h10,14,16-21,23,25,31,33-34H,4-9,11-13H2,1-3H3/t14-,16+,17-,18?,19?,20-,21-,23?,25+,26+,27-,28+,29?/m1/s1
InChIKey
RHGBGBRWSIVZTH-FNFICDQQSA-N
Compound name
(1S,3R,8R,10S,12R,14S,18R,19R,22S)-5,7,22-trihydroxy-8,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2672 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27448 218.3
[M+Na]+ 555.25642 222.8
[M-H]- 531.25992 224.5
[M+NH4]+ 550.30102 231.7
[M+K]+ 571.23036 221.8
[M+H-H2O]+ 515.26446 212.7
[M+HCOO]- 577.26540 210.8
[M+CH3COO]- 591.28105 222.8
[M+Na-2H]- 553.24187 216.0
[M]+ 532.26665 214.2
[M]- 532.26775 214.2
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.