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]+ 463.23265 191.8
[M+Na]+ 485.21459 201.3
[M-H]- 461.21809 201.2
[M+NH4]+ 480.25919 212.4
[M+K]+ 501.18853 198.5
[M+H-H2O]+ 445.22263 189.9
[M+HCOO]- 507.22357 193.8
[M+CH3COO]- 521.23922 200.9
[M+Na-2H]- 483.20004 195.4
[M]+ 462.22482 195.7
[M]- 462.22592 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.