PubChemLite - 162739-43-7 (C30H37N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NN(CC1=CC=C(C=C1)O)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O

InChI

InChI=1S/C30H37N3O6/c1-30(2,3)39-29(37)32-33(19-23-14-16-25(34)17-15-23)20-27(35)26(18-22-10-6-4-7-11-22)31-28(36)38-21-24-12-8-5-9-13-24/h4-17,26-27,34-35H,18-21H2,1-3H3,(H,31,36)(H,32,37)/t26-,27-/m0/s1

InChIKey

NJYXGSUSSZIXAU-SVBPBHIXSA-N

Compound name

benzyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate

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]+	536.27553	228.7
[M+Na]+	558.25747	225.6
[M-H]-	534.26097	234.9
[M+NH4]+	553.30207	230.6
[M+K]+	574.23141	224.9
[M+H-H2O]+	518.26551	217.3
[M+HCOO]-	580.26645	245.2
[M+CH3COO]-	594.28210	252.1
[M+Na-2H]-	556.24292	227.7
[M]+	535.26770	229.9
[M]-	535.26880	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.27553

228.7

[M+Na]+

558.25747

225.6

[M-H]-

534.26097

234.9

[M+NH4]+

553.30207

230.6

[M+K]+

574.23141

224.9

[M+H-H2O]+

518.26551

217.3

[M+HCOO]-

580.26645

245.2

[M+CH3COO]-

594.28210

252.1

[M+Na-2H]-

556.24292

227.7

[M]+

535.26770

229.9

[M]-

535.26880

229.9

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

162739-43-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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