PubChemLite - 5-o-feruloylnigrumin (C21H25NO10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC/C(=C\COC2C(C(C(C(O2)CO)O)O)O)/C#N)O

InChI

InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6-

InChIKey

ZZGPJESHTGYKSG-WIMOKQHYSA-N

Compound name

[(Z)-2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	452.15514	200.6
[M+Na]+	474.13708	205.5
[M-H]-	450.14058	200.1
[M+NH4]+	469.18168	204.0
[M+K]+	490.11102	203.6
[M+H-H2O]+	434.14512	186.7
[M+HCOO]-	496.14606	207.9
[M+CH3COO]-	510.16171	230.2
[M+Na-2H]-	472.12253	196.0
[M]+	451.14731	197.2
[M]-	451.14841	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15514

200.6

[M+Na]+

474.13708

205.5

[M-H]-

450.14058

200.1

[M+NH4]+

469.18168

204.0

[M+K]+

490.11102

203.6

[M+H-H2O]+

434.14512

186.7

[M+HCOO]-

496.14606

207.9

[M+CH3COO]-

510.16171

230.2

[M+Na-2H]-

472.12253

196.0

[M]+

451.14731

197.2

[M]-

451.14841

197.2

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

5-o-feruloylnigrumin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe