PubChemLite - Kutkin (C23H24O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C=C/C3=CC=CC=C3

InChI

InChI=1S/C23H24O10/c1-30-16-11-14(22(29)33-23-21(28)20(27)19(26)17(12-24)32-23)8-9-15(16)31-18(25)10-7-13-5-3-2-4-6-13/h2-11,17,19-21,23-24,26-28H,12H2,1H3/b10-7+/t17-,19-,20+,21-,23+/m1/s1

InChIKey

VPPQURIGPVEFNK-LFOBDJRZSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxybenzoate

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]+	461.14421	203.7
[M+Na]+	483.12615	206.7
[M-H]-	459.12965	208.4
[M+NH4]+	478.17075	207.2
[M+K]+	499.10009	206.1
[M+H-H2O]+	443.13419	194.1
[M+HCOO]-	505.13513	215.2
[M+CH3COO]-	519.15078	225.3
[M+Na-2H]-	481.11160	200.4
[M]+	460.13638	205.6
[M]-	460.13748	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14421

203.7

[M+Na]+

483.12615

206.7

[M-H]-

459.12965

208.4

[M+NH4]+

478.17075

207.2

[M+K]+

499.10009

206.1

[M+H-H2O]+

443.13419

194.1

[M+HCOO]-

505.13513

215.2

[M+CH3COO]-

519.15078

225.3

[M+Na-2H]-

481.11160

200.4

[M]+

460.13638

205.6

[M]-

460.13748

205.6

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

Kutkin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe