PubChemLite - Multiflorin a (C29H32O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)O

InChI

InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3

InChIKey

KXOPSQZLBRPJGX-UHFFFAOYSA-N

Compound name

[6-[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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]+	637.17628	240.2
[M+Na]+	659.15822	241.1
[M+NH4]+	654.20282	240.4
[M+K]+	675.13216	246.7
[M-H]-	635.16172	234.2
[M+Na-2H]-	657.14367	260.4
[M]+	636.16845	238.6
[M]-	636.16955	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.17628

240.2

[M+Na]+

659.15822

241.1

[M+NH4]+

654.20282

240.4

[M+K]+

675.13216

246.7

[M-H]-

635.16172

234.2

[M+Na-2H]-

657.14367

260.4

[M]+

636.16845

238.6

[M]-

636.16955

238.6

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

Multiflorin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe