60218-13-5 (C23H20O10)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C(C1=O)C=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C23H20O10/c1-10-14(24)12-8-5-9-13(19(12)31-18(10)11-6-3-2-4-7-11)22(30)33-23-17(27)15(25)16(26)20(32-23)21(28)29/h2-9,15-17,20,23,25-27H,1H3,(H,28,29)/t15-,16-,17+,20-,23-/m0/s1

InChIKey

QTFLEEJQZRBOAR-ZFMFMYKPSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)oxyoxane-2-carboxylic acid

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]+	457.112926	202.3
[M+Na]+	479.094868	208.1
[M-H]-	455.098374	209.7
[M+NH4]+	474.139473	205.9
[M+K]+	495.068808	208.7
[M+H-H2O]+	439.102910	192.8
[M+HCOO]-	501.103851	212.1
[M+CH3COO]-	515.119501	229.0
[M+Na-2H]-	477.080316	201.2
[M]+	456.10510142	204.8
[M]-	456.10619858	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.112926

202.3

[M+Na]+

479.094868

208.1

[M-H]-

455.098374

209.7

[M+NH4]+

474.139473

205.9

[M+K]+

495.068808

208.7

[M+H-H2O]+

439.102910

192.8

[M+HCOO]-

501.103851

212.1

[M+CH3COO]-

515.119501

229.0

[M+Na-2H]-

477.080316

201.2

[M]+

456.10510142

204.8

[M]-

456.10619858

204.8

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

60218-13-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe