4h-1-benzopyran-4-one, 7-(.alpha.-d-arabinofuranosyloxy)-5-hydroxy-2-phenyl-6-(phenylmethoxy)- (C27H24O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=CC=C4)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO)O)O

InChI

InChI=1S/C27H24O9/c28-13-21-23(30)25(32)27(36-21)35-20-12-19-22(17(29)11-18(34-19)16-9-5-2-6-10-16)24(31)26(20)33-14-15-7-3-1-4-8-15/h1-12,21,23,25,27-28,30-32H,13-14H2/t21-,23-,25+,27+/m1/s1

InChIKey

WZMJWQGXTHGJDY-RESCMLIYSA-N

Compound name

7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-phenyl-6-phenylmethoxychromen-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]+	493.149306	213.0
[M+Na]+	515.131248	219.2
[M-H]-	491.134754	223.9
[M+NH4]+	510.175853	216.9
[M+K]+	531.105188	217.8
[M+H-H2O]+	475.139290	203.5
[M+HCOO]-	537.140231	226.3
[M+CH3COO]-	551.155881	220.8
[M+Na-2H]-	513.116696	212.1
[M]+	492.14148142	217.4
[M]-	492.14257858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.149306

213.0

[M+Na]+

515.131248

219.2

[M-H]-

491.134754

223.9

[M+NH4]+

510.175853

216.9

[M+K]+

531.105188

217.8

[M+H-H2O]+

475.139290

203.5

[M+HCOO]-

537.140231

226.3

[M+CH3COO]-

551.155881

220.8

[M+Na-2H]-

513.116696

212.1

[M]+

492.14148142

217.4

[M]-

492.14257858

217.4

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

4h-1-benzopyran-4-one, 7-(.alpha.-d-arabinofuranosyloxy)-5-hydroxy-2-phenyl-6-(phenylmethoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe