N-({3-[({4-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-d-glutamic acid (C23H21N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=O)N[C@H](CCC(=O)O)C(=O)O)CNC2=CC=C(C=C2)/C=C\3/C(=O)NC(=O)S3

InChI

InChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1

InChIKey

YITBSJALJWUAQA-LVSMMTLPSA-N

Compound name

(2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic 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]+	484.117296	209.7
[M+Na]+	506.099238	210.5
[M-H]-	482.102744	213.3
[M+NH4]+	501.143843	214.0
[M+K]+	522.073178	205.6
[M+H-H2O]+	466.107280	201.2
[M+HCOO]-	528.108221	219.8
[M+CH3COO]-	542.123871	233.7
[M+Na-2H]-	504.084686	204.2
[M]+	483.10947142	208.1
[M]-	483.11056858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.117296

209.7

[M+Na]+

506.099238

210.5

[M-H]-

482.102744

213.3

[M+NH4]+

501.143843

214.0

[M+K]+

522.073178

205.6

[M+H-H2O]+

466.107280

201.2

[M+HCOO]-

528.108221

219.8

[M+CH3COO]-

542.123871

233.7

[M+Na-2H]-

504.084686

204.2

[M]+

483.10947142

208.1

[M]-

483.11056858

208.1

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

N-({3-[({4-[(z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-d-glutamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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