Compound np-001090 (C20H24O10)

Structural Information

Molecular Formula

SMILES

C=C(C(CO)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C=C/C2=CC=CC=C2)O)O)O

InChI

InChI=1S/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2/b8-7+/t13?,14-,16-,17+,18-,20+/m1/s1

InChIKey

MYWZGSROPRXVPM-AUMMCNCRSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate

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]+	425.144206	194.2
[M+Na]+	447.126148	195.2
[M-H]-	423.129654	193.7
[M+NH4]+	442.170753	198.4
[M+K]+	463.100088	194.7
[M+H-H2O]+	407.134190	186.5
[M+HCOO]-	469.135131	202.3
[M+CH3COO]-	483.150781	216.6
[M+Na-2H]-	445.111596	188.7
[M]+	424.13638142	193.3
[M]-	424.13747858	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.144206

194.2

[M+Na]+

447.126148

195.2

[M-H]-

423.129654

193.7

[M+NH4]+

442.170753

198.4

[M+K]+

463.100088

194.7

[M+H-H2O]+

407.134190

186.5

[M+HCOO]-

469.135131

202.3

[M+CH3COO]-

483.150781

216.6

[M+Na-2H]-

445.111596

188.7

[M]+

424.13638142

193.3

[M]-

424.13747858

193.3

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

Compound np-001090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe