PubChemLite - Poinsettifolin a (C30H32O7)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C3C(=C(C(=C2O1)CC=C(C)C)O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)C)C

InChI

InChI=1S/C30H32O7/c1-16(2)7-6-13-30(5)14-12-20-28(37-30)19(10-8-17(3)4)24(33)23-25(34)26(35)27(36-29(20)23)18-9-11-21(31)22(32)15-18/h7-9,11-12,14-15,31-33,35H,6,10,13H2,1-5H3

InChIKey

MDRSLFCGMSYIKU-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one

Related CIDs

2D Structure

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]+	505.22208	226.9
[M+Na]+	527.20402	234.4
[M-H]-	503.20752	231.8
[M+NH4]+	522.24862	232.7
[M+K]+	543.17796	231.3
[M+H-H2O]+	487.21206	218.0
[M+HCOO]-	549.21300	234.7
[M+CH3COO]-	563.22865	242.7
[M+Na-2H]-	525.18947	224.4
[M]+	504.21425	232.0
[M]-	504.21535	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22208

226.9

[M+Na]+

527.20402

234.4

[M-H]-

503.20752

231.8

[M+NH4]+

522.24862

232.7

[M+K]+

543.17796

231.3

[M+H-H2O]+

487.21206

218.0

[M+HCOO]-

549.21300

234.7

[M+CH3COO]-

563.22865

242.7

[M+Na-2H]-

525.18947

224.4

[M]+

504.21425

232.0

[M]-

504.21535

232.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Poinsettifolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe