CID 129738

Schembl975746

Structural Information

Molecular Formula
C29H44O8
SMILES
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC
InChI
InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
InChIKey
WPMGNXPRKGXGBO-JXOLNOSBSA-N
Compound name
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

634
Patents

520.3036 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31088 220.3
[M+Na]+ 543.29282 229.4
[M+NH4]+ 538.33742 224.8
[M+K]+ 559.26676 223.3
[M-H]- 519.29632 225.2
[M+Na-2H]- 541.27827 220.8
[M]+ 520.30305 222.6
[M]- 520.30415 222.6
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