PubChemLite - Archangelicin (C24H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C

InChI

InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-

InChIKey

RVGGCRQPGKFZDS-PVRNWPCDSA-N

Compound name

[8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]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]+	427.17513	200.3
[M+Na]+	449.15707	206.4
[M-H]-	425.16057	206.7
[M+NH4]+	444.20167	211.4
[M+K]+	465.13101	206.3
[M+H-H2O]+	409.16511	194.9
[M+HCOO]-	471.16605	213.3
[M+CH3COO]-	485.18170	229.4
[M+Na-2H]-	447.14252	199.6
[M]+	426.16730	208.4
[M]-	426.16840	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.17513

200.3

[M+Na]+

449.15707

206.4

[M-H]-

425.16057

206.7

[M+NH4]+

444.20167

211.4

[M+K]+

465.13101

206.3

[M+H-H2O]+

409.16511

194.9

[M+HCOO]-

471.16605

213.3

[M+CH3COO]-

485.18170

229.4

[M+Na-2H]-

447.14252

199.6

[M]+

426.16730

208.4

[M]-

426.16840

208.4

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

Archangelicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe