PubChemLite - Yuccaol c (C30H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1O)/C=C/C2=C3C(=CC(=C2)O)OC(=O)C34C(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O

InChI

InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+

InChIKey

UMQRRGZFEXVPFD-NSCUHMNNSA-N

Compound name

4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-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]+	543.12858	224.5
[M+Na]+	565.11052	233.2
[M-H]-	541.11402	234.6
[M+NH4]+	560.15512	230.9
[M+K]+	581.08446	231.1
[M+H-H2O]+	525.11856	218.2
[M+HCOO]-	587.11950	234.1
[M+CH3COO]-	601.13515	231.9
[M+Na-2H]-	563.09597	222.2
[M]+	542.12075	229.8
[M]-	542.12185	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.12858

224.5

[M+Na]+

565.11052

233.2

[M-H]-

541.11402

234.6

[M+NH4]+

560.15512

230.9

[M+K]+

581.08446

231.1

[M+H-H2O]+

525.11856

218.2

[M+HCOO]-

587.11950

234.1

[M+CH3COO]-

601.13515

231.9

[M+Na-2H]-

563.09597

222.2

[M]+

542.12075

229.8

[M]-

542.12185

229.8

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

Yuccaol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe