CID 342801

Dentatin

Structural Information

Molecular Formula
C20H22O4
SMILES
CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C=C3)OC)C
InChI
InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3
InChIKey
QBFYQVZGIDUNIY-UHFFFAOYSA-N
Compound name
5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

21
Patents

326.1518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.159076 175.3
[M+Na]+ 349.141018 186.2
[M-H]- 325.144524 182.9
[M+NH4]+ 344.185623 191.8
[M+K]+ 365.114958 184.9
[M+H-H2O]+ 309.149060 168.7
[M+HCOO]- 371.150001 191.9
[M+CH3COO]- 385.165651 213.0
[M+Na-2H]- 347.126466 183.3
[M]+ 326.15125142 182.6
[M]- 326.15234858 182.6
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