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

2
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

patents stripe