PubChemLite - Gliadin from wheat, (C29H41N7O9)

Structural Information

Molecular Formula

SMILES

C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC3=CC=C(C=C3)O)N)C(=O)NC(CCC(=O)N)C(=O)O

InChI

InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45)

InChIKey

HZWWPUTXBJEENE-UHFFFAOYSA-N

Compound name

5-amino-2-[[1-[5-amino-2-[[1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic 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]+	632.30388	241.0
[M+Na]+	654.28582	240.6
[M-H]-	630.28932	241.2
[M+NH4]+	649.33042	242.6
[M+K]+	670.25976	242.6
[M+H-H2O]+	614.29386	218.9
[M+HCOO]-	676.29480	243.7
[M+CH3COO]-	690.31045	275.7
[M+Na-2H]-	652.27127	262.5
[M]+	631.29605	268.9
[M]-	631.29715	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.30388

241.0

[M+Na]+

654.28582

240.6

[M-H]-

630.28932

241.2

[M+NH4]+

649.33042

242.6

[M+K]+

670.25976

242.6

[M+H-H2O]+

614.29386

218.9

[M+HCOO]-

676.29480

243.7

[M+CH3COO]-

690.31045

275.7

[M+Na-2H]-

652.27127

262.5

[M]+

631.29605

268.9

[M]-

631.29715

268.9

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

Gliadin from wheat,

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe