Ns00117683 (C23H22N2O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)/C#N

InChI

InChI=1S/C23H22N2O9/c24-10-14(21(30)25-11-12-4-2-1-3-5-12)8-13-6-7-16(15(26)9-13)33-23-19(29)17(27)18(28)20(34-23)22(31)32/h1-9,17-20,23,26-29H,11H2,(H,25,30)(H,31,32)/b14-8+/t17-,18-,19+,20-,23+/m0/s1

InChIKey

SSBVDYQLOOVCBF-DLYXBSSTSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-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]+	471.139816	213.4
[M+Na]+	493.121758	217.6
[M-H]-	469.125264	215.2
[M+NH4]+	488.166363	214.8
[M+K]+	509.095698	214.7
[M+H-H2O]+	453.129800	198.3
[M+HCOO]-	515.130741	220.6
[M+CH3COO]-	529.146391	237.1
[M+Na-2H]-	491.107206	208.3
[M]+	470.13199142	205.6
[M]-	470.13308858	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.139816

213.4

[M+Na]+

493.121758

217.6

[M-H]-

469.125264

215.2

[M+NH4]+

488.166363

214.8

[M+K]+

509.095698

214.7

[M+H-H2O]+

453.129800

198.3

[M+HCOO]-

515.130741

220.6

[M+CH3COO]-

529.146391

237.1

[M+Na-2H]-

491.107206

208.3

[M]+

470.13199142

205.6

[M]-

470.13308858

205.6

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

Ns00117683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe