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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	409.200936	199.0
[M+Na]+	431.182878	207.0
[M-H]-	407.186384	208.3
[M+NH4]+	426.227483	211.9
[M+K]+	447.156818	205.9
[M+H-H2O]+	391.190920	188.8
[M+HCOO]-	453.191861	206.1
[M+CH3COO]-	467.207511	207.9
[M+Na-2H]-	429.168326	202.6
[M]+	408.19311142	199.2
[M]-	408.19420858	199.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.