CID 207235

Glaucarubol-15-isovalerate

Structural Information

Molecular Formula
C25H36O9
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3C24[C@@H]([C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)[C@@]([C@@H]1O)(CO4)O)OC(=O)CC(C)C
InChI
InChI=1S/C25H36O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)24(31)9-32-25(17)15(33-21(18)30)8-13-11(3)7-14(26)20(29)23(13,5)22(24)25/h7,10,12-15,17-20,22,26,28-29,31H,6,8-9H2,1-5H3/t12-,13+,14+,15-,17-,18-,19-,20-,22+,23-,24+,25?/m1/s1
InChIKey
GMYKJSSPAJVBRH-ONAYGAPCSA-N
Compound name
[(4S,5R,6R,7R,8R,11R,13S,16S,17S,18S,19S)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-2,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.23593 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.24321 208.6
[M+Na]+ 503.22515 212.9
[M-H]- 479.22865 209.2
[M+NH4]+ 498.26975 222.6
[M+K]+ 519.19909 212.8
[M+H-H2O]+ 463.23319 204.8
[M+HCOO]- 525.23413 205.6
[M+CH3COO]- 539.24978 238.6
[M+Na-2H]- 501.21060 207.5
[M]+ 480.23538 209.9
[M]- 480.23648 209.9
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.