CID 441794

Glaucarubin

Structural Information

Molecular Formula
C25H36O10
SMILES
CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([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-YZPKDWIXSA-N
Compound name
[(1S,4R,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] (2S)-2-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

130
References

490
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

patents stripe