CID 460535

Delta 13(1.8)-dehydroglaucarobinone

Structural Information

Molecular Formula
C25H32O10
SMILES
CCC(C)(C(=O)OC1[C@H]2C(=C)[C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)O
InChI
InChI=1S/C25H32O10/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/h7,12,14-18,20,27-28,31-32H,3,6,8-9H2,1-2,4-5H3/t12-,14+,15+,16?,17+,18+,20+,22?,23+,24-,25-/m0/s1
InChIKey
VLFLFYQXNGASKC-XVRDPSBHSA-N
Compound name
[(1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-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
1
Annotation Hits

0
References

0
Patents

492.19955 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.20683 207.5
[M+Na]+ 515.18877 212.5
[M-H]- 491.19227 208.2
[M+NH4]+ 510.23337 220.8
[M+K]+ 531.16271 212.5
[M+H-H2O]+ 475.19681 204.6
[M+HCOO]- 537.19775 204.5
[M+CH3COO]- 551.21340 239.8
[M+Na-2H]- 513.17422 210.4
[M]+ 492.19900 209.4
[M]- 492.20010 209.4
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.