PubChemLite - Sdz-224-015 (C28H31Cl2N3O9)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H](C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)OCC=O)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C28H31Cl2N3O9/c1-16(2)23(32-28(39)42-14-18-8-5-4-6-9-18)25(37)31-17(3)24(36)33-26(40-13-12-34)21(35)15-41-27(38)22-19(29)10-7-11-20(22)30/h4-12,16-17,23,26H,13-15H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)/t17-,23-,26-/m0/s1

InChIKey

ABGURXXQCVTOBD-RUJAXMSRSA-N

Compound name

[(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2-oxo-3-(2-oxoethoxy)propyl] 2,6-dichlorobenzoate

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]+	624.15102	234.5
[M+Na]+	646.13296	233.6
[M-H]-	622.13646	239.6
[M+NH4]+	641.17756	235.9
[M+K]+	662.10690	233.7
[M+H-H2O]+	606.14100	227.3
[M+HCOO]-	668.14194	243.1
[M+CH3COO]-	682.15759	266.6
[M+Na-2H]-	644.11841	227.1
[M]+	623.14319	244.7
[M]-	623.14429	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.15102

234.5

[M+Na]+

646.13296

233.6

[M-H]-

622.13646

239.6

[M+NH4]+

641.17756

235.9

[M+K]+

662.10690

233.7

[M+H-H2O]+

606.14100

227.3

[M+HCOO]-

668.14194

243.1

[M+CH3COO]-

682.15759

266.6

[M+Na-2H]-

644.11841

227.1

[M]+

623.14319

244.7

[M]-

623.14429

244.7

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

Sdz-224-015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe