PubChemLite - Phylloflavan (C26H26O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C[C@H](CCC4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C26H26O10/c27-15(4-1-13-2-5-18(29)21(32)7-13)11-25(34)35-24-12-17-20(31)9-16(28)10-23(17)36-26(24)14-3-6-19(30)22(33)8-14/h2-3,5-10,15,24,26-33H,1,4,11-12H2/t15-,24-,26+/m0/s1

InChIKey

FKDRTLFRRHQTGU-TYFWRAIDSA-N

Compound name

[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

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]+	499.15988	214.6
[M+Na]+	521.14182	217.5
[M-H]-	497.14532	216.9
[M+NH4]+	516.18642	215.7
[M+K]+	537.11576	216.2
[M+H-H2O]+	481.14986	205.0
[M+HCOO]-	543.15080	220.7
[M+CH3COO]-	557.16645	232.3
[M+Na-2H]-	519.12727	211.2
[M]+	498.15205	214.9
[M]-	498.15315	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15988

214.6

[M+Na]+

521.14182

217.5

[M-H]-

497.14532

216.9

[M+NH4]+

516.18642

215.7

[M+K]+

537.11576

216.2

[M+H-H2O]+

481.14986

205.0

[M+HCOO]-

543.15080

220.7

[M+CH3COO]-

557.16645

232.3

[M+Na-2H]-

519.12727

211.2

[M]+

498.15205

214.9

[M]-

498.15315

214.9

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

Phylloflavan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe