CID 154573737

Protoaustinoid b

Structural Information

Molecular Formula
C26H36O5
SMILES
C[C@@H]1C(=O)[C@@]2(C[C@H]3[C@@]4(CCC(=O)C([C@H]4CC[C@@]3([C@@](C2=C)(C1=O)C(=O)OC)C)(C)C)C)C
InChI
InChI=1S/C26H36O5/c1-14-19(28)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)26(15(24)2,20(14)29)21(30)31-8/h14,16-17H,2,9-13H2,1,3-8H3/t14-,16-,17+,23-,24-,25+,26+/m1/s1
InChIKey
GHUUUTISLYNCMY-SGMCZAPESA-N
Compound name
methyl (1R,2S,5S,10S,11S,13R,15R)-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadecane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.2563 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26358 199.8
[M+Na]+ 451.24552 207.6
[M+NH4]+ 446.29012 212.8
[M+K]+ 467.21946 193.2
[M-H]- 427.24902 199.6
[M+Na-2H]- 449.23097 202.8
[M]+ 428.25575 201.4
[M]- 428.25685 201.4
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.