CID 444853

Aurovertin b

Structural Information

Molecular Formula
C25H32O8
SMILES
CC[C@@H]1[C@]2([C@H]([C@@](O1)([C@H]([C@@H](O2)/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C
InChI
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
InChIKey
QXCOFYWOWZJFEA-YJMRODJJSA-N
Compound name
[(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

65
Patents

460.20972 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21700 205.5
[M+Na]+ 483.19894 213.4
[M-H]- 459.20244 212.1
[M+NH4]+ 478.24354 217.6
[M+K]+ 499.17288 212.7
[M+H-H2O]+ 443.20698 201.2
[M+HCOO]- 505.20792 217.4
[M+CH3COO]- 519.22357 233.7
[M+Na-2H]- 481.18439 206.1
[M]+ 460.20917 215.2
[M]- 460.21027 215.2
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.