CID 56840806

Glaucarubina

Structural Information

Molecular Formula
C25H36O10
SMILES
CCC(C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H](C3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H]([C@H](C=C5C)O)O)C)OC1=O)O)O)C)O
InChI
InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12+,13+,14-,15-,16-,17-,18-,20-,22?,23-,24+,25?/m1/s1
InChIKey
LZKVXMYVBSNXER-WURNOSHGSA-N
Compound name
[(1S,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

131
References

488
Patents

496.23083 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.23811 211.7
[M+Na]+ 519.22005 215.8
[M-H]- 495.22355 211.1
[M+NH4]+ 514.26465 224.4
[M+K]+ 535.19399 216.3
[M+H-H2O]+ 479.22809 209.0
[M+HCOO]- 541.22903 206.8
[M+CH3COO]- 555.24468 239.1
[M+Na-2H]- 517.20550 214.1
[M]+ 496.23028 213.4
[M]- 496.23138 213.4
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.