CID 15200532

Paratocarpin j

Structural Information

Molecular Formula
C25H28O5
SMILES
CC1(CCC2=C(O1)C=CC(=C2)C3CC(=O)C4=C(O3)C=C5C(=C4O)CCC(O5)(C)C)C
InChI
InChI=1S/C25H28O5/c1-24(2)9-7-15-11-14(5-6-18(15)29-24)19-12-17(26)22-21(28-19)13-20-16(23(22)27)8-10-25(3,4)30-20/h5-6,11,13,19,27H,7-10,12H2,1-4H3
InChIKey
QSAGUVMYNHRPAW-UHFFFAOYSA-N
Compound name
8-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.19366 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20094 199.0
[M+Na]+ 431.18288 207.0
[M-H]- 407.18638 208.3
[M+NH4]+ 426.22748 211.9
[M+K]+ 447.15682 205.9
[M+H-H2O]+ 391.19092 188.8
[M+HCOO]- 453.19186 206.1
[M+CH3COO]- 467.20751 207.9
[M+Na-2H]- 429.16833 202.6
[M]+ 408.19311 199.2
[M]- 408.19421 199.2
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

No patent data available for this compound.