PubChemLite - Amurensin (C26H30O12)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1

InChIKey

UNHHWEHQUUGKEE-MLLLWRCASA-N

Compound name

3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-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]+	535.18098	225.5
[M+Na]+	557.16292	229.5
[M-H]-	533.16642	227.9
[M+NH4]+	552.20752	223.9
[M+K]+	573.13686	230.7
[M+H-H2O]+	517.17096	216.1
[M+HCOO]-	579.17190	228.1
[M+CH3COO]-	593.18755	241.4
[M+Na-2H]-	555.14837	244.5
[M]+	534.17315	228.6
[M]-	534.17425	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.18098

225.5

[M+Na]+

557.16292

229.5

[M-H]-

533.16642

227.9

[M+NH4]+

552.20752

223.9

[M+K]+

573.13686

230.7

[M+H-H2O]+

517.17096

216.1

[M+HCOO]-

579.17190

228.1

[M+CH3COO]-

593.18755

241.4

[M+Na-2H]-

555.14837

244.5

[M]+

534.17315

228.6

[M]-

534.17425

228.6

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

Amurensin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe