PubChemLite - 150767-06-9 (C30H37N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H37N3O5/c1-30(2,3)38-29(36)32-33(20-24-15-9-5-10-16-24)21-27(34)26(19-23-13-7-4-8-14-23)31-28(35)37-22-25-17-11-6-12-18-25/h4-18,26-27,34H,19-22H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1

InChIKey

QJNMCBADOQXQMJ-SVBPBHIXSA-N

Compound name

tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]amino]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]+	520.28058	226.8
[M+Na]+	542.26252	223.6
[M-H]-	518.26602	234.0
[M+NH4]+	537.30712	229.9
[M+K]+	558.23646	222.4
[M+H-H2O]+	502.27056	215.1
[M+HCOO]-	564.27150	244.7
[M+CH3COO]-	578.28715	250.6
[M+Na-2H]-	540.24797	226.6
[M]+	519.27275	228.0
[M]-	519.27385	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.28058

226.8

[M+Na]+

542.26252

223.6

[M-H]-

518.26602

234.0

[M+NH4]+

537.30712

229.9

[M+K]+

558.23646

222.4

[M+H-H2O]+

502.27056

215.1

[M+HCOO]-

564.27150

244.7

[M+CH3COO]-

578.28715

250.6

[M+Na-2H]-

540.24797

226.6

[M]+

519.27275

228.0

[M]-

519.27385

228.0

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

150767-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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