CID 454259

Calanolide e2

Structural Information

Molecular Formula
C22H28O6
SMILES
CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O
InChI
InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
InChIKey
QVXVUACNNIWBIU-UHFFFAOYSA-N
Compound name
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

388.1886 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.19588 192.3
[M+Na]+ 411.17782 198.6
[M-H]- 387.18132 195.9
[M+NH4]+ 406.22242 204.2
[M+K]+ 427.15176 198.1
[M+H-H2O]+ 371.18586 186.1
[M+HCOO]- 433.18680 200.9
[M+CH3COO]- 447.20245 223.6
[M+Na-2H]- 409.16327 191.9
[M]+ 388.18805 195.9
[M]- 388.18915 195.9
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