CID 443566

L-oleandrosyl-oleandolide

Structural Information

Molecular Formula
C27H46O10
SMILES
C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C
InChI
InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1
InChIKey
WBLQSDZLJBWRPL-WQMXQYMNSA-N
Compound name
(3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6,14-dihydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

9
Patents

530.3091 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.31638 216.6
[M+Na]+ 553.29832 223.0
[M-H]- 529.30182 222.8
[M+NH4]+ 548.34292 213.7
[M+K]+ 569.27226 225.4
[M+H-H2O]+ 513.30636 216.7
[M+HCOO]- 575.30730 218.4
[M+CH3COO]- 589.32295 245.6
[M+Na-2H]- 551.28377 209.5
[M]+ 530.30855 220.2
[M]- 530.30965 220.2
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