CID 3951

Mls000876964

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
InChI
InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3
InChIKey
HCNLDGTUMBOHKT-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

90
Patents

408.19366 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.200936 200.8
[M+Na]+ 431.182878 206.8
[M-H]- 407.186384 204.9
[M+NH4]+ 426.227483 209.6
[M+K]+ 447.156818 202.0
[M+H-H2O]+ 391.190920 193.1
[M+HCOO]- 453.191861 212.1
[M+CH3COO]- 467.207511 224.4
[M+Na-2H]- 429.168326 196.7
[M]+ 408.19311142 201.3
[M]- 408.19420858 201.3
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