PubChemLite - (+)-tephropurpurin (C24H24O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=CC(=C(C(=C23)O)C(=O)/C=C/C4=CC=CC=C4)OC)OC1(C)C

InChI

InChI=1S/C24H24O7/c1-13(25)29-22-20-19-17(30-23(20)31-24(22,2)3)12-16(28-4)18(21(19)27)15(26)11-10-14-8-6-5-7-9-14/h5-12,20,22-23,27H,1-4H3/b11-10+/t20-,22-,23+/m1/s1

InChIKey

BICKLHZENLKHGI-LXEULODHSA-N

Compound name

[(1R,3aS,8bR)-8-hydroxy-6-methoxy-2,2-dimethyl-7-[(E)-3-phenylprop-2-enoyl]-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-1-yl] acetate

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]+	425.15948	199.5
[M+Na]+	447.14142	207.5
[M-H]-	423.14492	208.6
[M+NH4]+	442.18602	213.9
[M+K]+	463.11536	206.2
[M+H-H2O]+	407.14946	194.9
[M+HCOO]-	469.15040	214.7
[M+CH3COO]-	483.16605	226.1
[M+Na-2H]-	445.12687	197.8
[M]+	424.15165	207.0
[M]-	424.15275	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15948

199.5

[M+Na]+

447.14142

207.5

[M-H]-

423.14492

208.6

[M+NH4]+

442.18602

213.9

[M+K]+

463.11536

206.2

[M+H-H2O]+

407.14946

194.9

[M+HCOO]-

469.15040

214.7

[M+CH3COO]-

483.16605

226.1

[M+Na-2H]-

445.12687

197.8

[M]+

424.15165

207.0

[M]-

424.15275

207.0

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

(+)-tephropurpurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe