CID 155818801

Asnovolin i

Structural Information

Molecular Formula
C25H34O6
SMILES
C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4(C(=C(C(=O)C(=C4O3)C)C(=O)O)C)C)(CCC(=O)OC2(C)C)C
InChI
InChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/t13-,16-,23+,24-,25-/m0/s1
InChIKey
CQIYAXMUJHIADR-CQOOHDILSA-N
Compound name
(2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.23553 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24281 193.3
[M+Na]+ 453.22475 200.2
[M+NH4]+ 448.26935 203.3
[M+K]+ 469.19869 192.9
[M-H]- 429.22825 196.1
[M+Na-2H]- 451.21020 196.1
[M]+ 430.23498 195.5
[M]- 430.23608 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.