PubChemLite - Mulberroside a (C26H32O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1

InChIKey

HPSWAEGGWLOOKT-VUNDNAJOSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	569.18648	226.7
[M+Na]+	591.16842	230.4
[M-H]-	567.17192	221.4
[M+NH4]+	586.21302	227.5
[M+K]+	607.14236	226.3
[M+H-H2O]+	551.17646	216.1
[M+HCOO]-	613.17740	229.6
[M+CH3COO]-	627.19305	244.5
[M+Na-2H]-	589.15387	249.4
[M]+	568.17865	232.4
[M]-	568.17975	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.18648

226.7

[M+Na]+

591.16842

230.4

[M-H]-

567.17192

221.4

[M+NH4]+

586.21302

227.5

[M+K]+

607.14236

226.3

[M+H-H2O]+

551.17646

216.1

[M+HCOO]-

613.17740

229.6

[M+CH3COO]-

627.19305

244.5

[M+Na-2H]-

589.15387

249.4

[M]+

568.17865

232.4

[M]-

568.17975

232.4

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

Mulberroside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe