PubChemLite - Helichrysoside (C30H26O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27-,30+/m1/s1

InChIKey

NBAZENYUDPJQIH-DVQXAVRRSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-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]+	611.13954	235.1
[M+Na]+	633.12148	237.0
[M+NH4]+	628.16608	235.9
[M+K]+	649.09542	240.9
[M-H]-	609.12498	229.9
[M+Na-2H]-	631.10693	254.3
[M]+	610.13171	234.0
[M]-	610.13281	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.13954

235.1

[M+Na]+

633.12148

237.0

[M+NH4]+

628.16608

235.9

[M+K]+

649.09542

240.9

[M-H]-

609.12498

229.9

[M+Na-2H]-

631.10693

254.3

[M]+

610.13171

234.0

[M]-

610.13281

234.0

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

Helichrysoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe