CID 154700467

Novofumigatonin

Structural Information

Molecular Formula
C25H34O8
SMILES
C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4([C@H]([C@@H]5[C@H]6[C@@](OC5=O)(O[C@@]4(O6)O3)C)C)C)(C=CC(=O)OC2(C)C)CO
InChI
InChI=1S/C25H34O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,13-15,17-18,26H,7-8,11-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25+/m0/s1
InChIKey
SWGQNGCZUALAAZ-VCGJBDIASA-N
Compound name
(1S,3S,5R,5'aS,6S,7R,7'S,9'aR,10S,11S)-5'a-(hydroxymethyl)-1',1',5,6,7',10-hexamethylspiro[2,9,12,13-tetraoxatetracyclo[8.2.1.01,5.07,11]tridecane-3,6'-7,8,9,9a-tetrahydro-2-benzoxepine]-3',8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

462.22537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.232646 191.8
[M+Na]+ 485.214588 201.3
[M-H]- 461.218094 201.2
[M+NH4]+ 480.259193 212.4
[M+K]+ 501.188528 198.5
[M+H-H2O]+ 445.222630 189.9
[M+HCOO]- 507.223571 193.8
[M+CH3COO]- 521.239221 200.9
[M+Na-2H]- 483.200036 195.4
[M]+ 462.22482142 195.7
[M]- 462.22591858 195.7
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.