PubChemLite - Mesuein (C28H34O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C(=CC(=C2)C3CC(=O)C4=C(C=C(C=C4O3)O)O)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3

InChIKey

FQJQEELCDQKRAJ-UHFFFAOYSA-N

Compound name

2-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-methylphenyl]-5,7-dihydroxy-2,3-dihydrochromen-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]+	611.19704	237.1
[M+Na]+	633.17898	240.2
[M-H]-	609.18248	231.8
[M+NH4]+	628.22358	238.0
[M+K]+	649.15292	236.8
[M+H-H2O]+	593.18702	230.3
[M+HCOO]-	655.18796	240.0
[M+CH3COO]-	669.20361	244.0
[M+Na-2H]-	631.16443	261.2
[M]+	610.18921	244.3
[M]-	610.19031	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.19704

237.1

[M+Na]+

633.17898

240.2

[M-H]-

609.18248

231.8

[M+NH4]+

628.22358

238.0

[M+K]+

649.15292

236.8

[M+H-H2O]+

593.18702

230.3

[M+HCOO]-

655.18796

240.0

[M+CH3COO]-

669.20361

244.0

[M+Na-2H]-

631.16443

261.2

[M]+

610.18921

244.3

[M]-

610.19031

244.3

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

Mesuein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe