PubChemLite - Nsc602895 (C21H20O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@@H]([C@@H](C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C21H20O8/c1-10-17(23)19(25)20(26)21(28-10)29-13-6-7-14-16(8-13)27-9-15(18(14)24)11-2-4-12(22)5-3-11/h2-10,17,19-23,25-26H,1H3/t10-,17+,19+,20+,21?/m1/s1

InChIKey

SZMVUVJWZJONPP-VOZXFMQCSA-N

Compound name

3-(4-hydroxyphenyl)-7-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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]+	401.12308	192.2
[M+Na]+	423.10502	199.9
[M-H]-	399.10852	200.0
[M+NH4]+	418.14962	198.8
[M+K]+	439.07896	198.6
[M+H-H2O]+	383.11306	183.0
[M+HCOO]-	445.11400	204.2
[M+CH3COO]-	459.12965	217.5
[M+Na-2H]-	421.09047	193.6
[M]+	400.11525	193.9
[M]-	400.11635	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12308

192.2

[M+Na]+

423.10502

199.9

[M-H]-

399.10852

200.0

[M+NH4]+

418.14962

198.8

[M+K]+

439.07896

198.6

[M+H-H2O]+

383.11306

183.0

[M+HCOO]-

445.11400

204.2

[M+CH3COO]-

459.12965

217.5

[M+Na-2H]-

421.09047

193.6

[M]+

400.11525

193.9

[M]-

400.11635

193.9

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

Nsc602895

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe