PubChemLite - Slv-334 (C33H36N2O6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(C[C@@H](CCC2=CC=CC3=CC=CC=C32)C(=O)O)C(=O)N[C@H]4CCC5=CC=CC=C5N(C4=O)CC(=O)O

InChI

InChI=1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/t25-,27+/m1/s1

InChIKey

LOFDNSDPZTVIIO-VPUSJEBWSA-N

Compound name

(2R)-2-[[1-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-naphthalen-1-ylbutanoic 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]+	557.26458	232.5
[M+Na]+	579.24652	238.1
[M+NH4]+	574.29112	236.5
[M+K]+	595.22046	234.2
[M-H]-	555.25002	234.6
[M+Na-2H]-	577.23197	234.8
[M]+	556.25675	233.5
[M]-	556.25785	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26458

232.5

[M+Na]+

579.24652

238.1

[M+NH4]+

574.29112

236.5

[M+K]+

595.22046

234.2

[M-H]-

555.25002

234.6

[M+Na-2H]-

577.23197

234.8

[M]+

556.25675

233.5

[M]-

556.25785

233.5

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

Slv-334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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