CID 3083701

Kosotoxin

Structural Information

Molecular Formula
C25H32O8
SMILES
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)C)O)C)O)C)O
InChI
InChI=1S/C25H32O8/c1-10(2)17(26)15-21(30)14(19(28)12(5)22(15)33-8)9-25(7)23(31)13(6)20(29)16(24(25)32)18(27)11(3)4/h10-11,28-31H,9H2,1-8H3
InChIKey
WJMWQOAVNBMCKR-UHFFFAOYSA-N
Compound name
6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

460.20972 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21700 200.3
[M+Na]+ 483.19894 207.5
[M-H]- 459.20244 202.8
[M+NH4]+ 478.24354 209.2
[M+K]+ 499.17288 206.4
[M+H-H2O]+ 443.20698 195.2
[M+HCOO]- 505.20792 211.3
[M+CH3COO]- 519.22357 237.7
[M+Na-2H]- 481.18439 191.8
[M]+ 460.20917 206.3
[M]- 460.21027 206.3
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.