CID 10429233

Letestuianin b

Structural Information

Molecular Formula
C21H22O6
SMILES
COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+
InChIKey
MUYJSOCNDLUHPJ-XVNBXDOJSA-N
Compound name
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

321
Patents

370.14163 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 186.3
[M+Na]+ 393.13085 192.1
[M-H]- 369.13435 190.2
[M+NH4]+ 388.17545 196.9
[M+K]+ 409.10479 188.3
[M+H-H2O]+ 353.13889 178.0
[M+HCOO]- 415.13983 204.9
[M+CH3COO]- 429.15548 214.2
[M+Na-2H]- 391.11630 184.7
[M]+ 370.14108 190.8
[M]- 370.14218 190.8
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

patents stripe