PubChemLite - Flavaprin (C26H30O10)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=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)C

InChI

InChI=1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20+,22+,23-,24+,26+/m0/s1

InChIKey

BMYUIXRQCPBGKG-WTYMVSKMSA-N

Compound name

(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	503.19118	220.3
[M+Na]+	525.17312	223.7
[M-H]-	501.17662	224.2
[M+NH4]+	520.21772	221.1
[M+K]+	541.14706	222.8
[M+H-H2O]+	485.18116	211.1
[M+HCOO]-	547.18210	223.9
[M+CH3COO]-	561.19775	237.7
[M+Na-2H]-	523.15857	214.9
[M]+	502.18335	219.9
[M]-	502.18445	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19118

220.3

[M+Na]+

525.17312

223.7

[M-H]-

501.17662

224.2

[M+NH4]+

520.21772

221.1

[M+K]+

541.14706

222.8

[M+H-H2O]+

485.18116

211.1

[M+HCOO]-

547.18210

223.9

[M+CH3COO]-

561.19775

237.7

[M+Na-2H]-

523.15857

214.9

[M]+

502.18335

219.9

[M]-

502.18445

219.9

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

Flavaprin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe