CID 131752206

Artenolide

Structural Information

Molecular Formula
C30H40O8
SMILES
C[C@H]1[C@@H]2CC[C@](C3=C([C@H]2OC1=O)C4(CC3C5(C4)[C@@H]6CCC(C7=CC(C(C7[C@H]6OC5=O)(C)O)O)(C)O)C)(C)O
InChI
InChI=1S/C30H40O8/c1-13-14-6-8-28(4,35)19-17-11-26(2,21(19)22(14)37-24(13)32)12-30(17)15-7-9-27(3,34)16-10-18(31)29(5,36)20(16)23(15)38-25(30)33/h10,13-15,17-18,20,22-23,31,34-36H,6-9,11-12H2,1-5H3/t13-,14-,15+,17?,18?,20?,22-,23-,26?,27?,28-,29?,30?/m0/s1
InChIKey
INWDFSUZZFAFBJ-HXCFRXSLSA-N
Compound name
(3'S,3aS,6'S,7'S,9bS,10'S)-6,8,9,10'-tetrahydroxy-1',6,6',9,10'-pentamethylspiro[3a,4,5,8,9a,9b-hexahydroazuleno[4,5-b]furan-3,13'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-2(11)-ene]-2,5'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.27234 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 224.9
[M+Na]+ 551.26156 235.2
[M-H]- 527.26506 233.5
[M+NH4]+ 546.30616 244.4
[M+K]+ 567.23550 222.0
[M+H-H2O]+ 511.26960 226.5
[M+HCOO]- 573.27054 226.4
[M+CH3COO]- 587.28619 230.3
[M+Na-2H]- 549.24701 219.6
[M]+ 528.27179 223.0
[M]- 528.27289 223.0
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.