PubChemLite - Praeruptorin c (C24H28O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C

InChI

InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1

InChIKey

UFUVJROSOIXJGR-IULGZIFLSA-N

Compound name

[(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate

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]+	429.19078	199.6
[M+Na]+	451.17272	206.1
[M-H]-	427.17622	205.7
[M+NH4]+	446.21732	210.9
[M+K]+	467.14666	206.8
[M+H-H2O]+	411.18076	192.3
[M+HCOO]-	473.18170	211.6
[M+CH3COO]-	487.19735	232.0
[M+Na-2H]-	449.15817	199.8
[M]+	428.18295	207.5
[M]-	428.18405	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.19078

199.6

[M+Na]+

451.17272

206.1

[M-H]-

427.17622

205.7

[M+NH4]+

446.21732

210.9

[M+K]+

467.14666

206.8

[M+H-H2O]+

411.18076

192.3

[M+HCOO]-

473.18170

211.6

[M+CH3COO]-

487.19735

232.0

[M+Na-2H]-

449.15817

199.8

[M]+

428.18295

207.5

[M]-

428.18405

207.5

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

Praeruptorin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe