CID 14057021

Elongatin

Structural Information

Molecular Formula
C22H20O7
SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C=C4OC)O)OC)C
InChI
InChI=1S/C22H20O7/c1-22(2)6-5-11-16(29-22)9-18-19(20(11)24)21(25)13(10-28-18)12-7-17(27-4)14(23)8-15(12)26-3/h5-10,23-24H,1-4H3
InChIKey
SHCMKWXVHLOSIU-UHFFFAOYSA-N
Compound name
5-hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

396.1209 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12818 192.4
[M+Na]+ 419.11012 203.9
[M-H]- 395.11362 201.3
[M+NH4]+ 414.15472 204.2
[M+K]+ 435.08406 203.1
[M+H-H2O]+ 379.11816 183.4
[M+HCOO]- 441.11910 208.0
[M+CH3COO]- 455.13475 222.1
[M+Na-2H]- 417.09557 197.7
[M]+ 396.12035 200.8
[M]- 396.12145 200.8
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