PubChemLite - Nsc705083 (C29H28O17)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)C4C(C(C(C(O4)CO)O)O)O)OC(=O)C)O)OC(=O)C)O

InChI

InChI=1S/C29H28O17/c1-9(31)41-15-6-14(35)16(42-10(2)32)5-13(15)27-25(39)23(37)20-17(45-27)7-18(43-11(3)33)21(28(20)44-12(4)34)29-26(40)24(38)22(36)19(8-30)46-29/h5-7,19,22,24,26,29-30,35-36,38-40H,8H2,1-4H3

InChIKey

RWDLQIOGIKBJFN-UHFFFAOYSA-N

Compound name

[4-acetyloxy-2-[5,7-diacetyloxy-3-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-hydroxyphenyl] acetate

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]+	649.13988	241.8
[M+Na]+	671.12182	245.1
[M-H]-	647.12532	242.1
[M+NH4]+	666.16642	244.0
[M+K]+	687.09576	236.1
[M+H-H2O]+	631.12986	231.6
[M+HCOO]-	693.13080	245.8
[M+CH3COO]-	707.14645	269.1
[M+Na-2H]-	669.10727	265.5
[M]+	648.13205	257.3
[M]-	648.13315	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.13988

241.8

[M+Na]+

671.12182

245.1

[M-H]-

647.12532

242.1

[M+NH4]+

666.16642

244.0

[M+K]+

687.09576

236.1

[M+H-H2O]+

631.12986

231.6

[M+HCOO]-

693.13080

245.8

[M+CH3COO]-

707.14645

269.1

[M+Na-2H]-

669.10727

265.5

[M]+

648.13205

257.3

[M]-

648.13315

257.3

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

Nsc705083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe