PubChemLite - 5s-((3-pyridinyl)methoxycarbonyl)amino-2-t-butyloxycarbonylamino-4s-hydroxy-1,6-diphenyl-2-azahexane (C29H36N4O5)

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=CN=CC=C3)O

InChI

InChI=1S/C29H36N4O5/c1-29(2,3)38-28(36)32-33(19-23-13-8-5-9-14-23)20-26(34)25(17-22-11-6-4-7-12-22)31-27(35)37-21-24-15-10-16-30-18-24/h4-16,18,25-26,34H,17,19-21H2,1-3H3,(H,31,35)(H,32,36)/t25-,26-/m0/s1

InChIKey

JBGIKUCBOHWHLG-UIOOFZCWSA-N

Compound name

tert-butyl N-[benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(pyridin-3-ylmethoxycarbonylamino)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]+	521.27583	224.9
[M+Na]+	543.25777	222.0
[M-H]-	519.26127	231.1
[M+NH4]+	538.30237	226.6
[M+K]+	559.23171	220.8
[M+H-H2O]+	503.26581	212.6
[M+HCOO]-	565.26675	241.9
[M+CH3COO]-	579.28240	250.3
[M+Na-2H]-	541.24322	225.9
[M]+	520.26800	226.3
[M]-	520.26910	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.27583

224.9

[M+Na]+

543.25777

222.0

[M-H]-

519.26127

231.1

[M+NH4]+

538.30237

226.6

[M+K]+

559.23171

220.8

[M+H-H2O]+

503.26581

212.6

[M+HCOO]-

565.26675

241.9

[M+CH3COO]-

579.28240

250.3

[M+Na-2H]-

541.24322

225.9

[M]+

520.26800

226.3

[M]-

520.26910

226.3

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

5s-((3-pyridinyl)methoxycarbonyl)amino-2-t-butyloxycarbonylamino-4s-hydroxy-1,6-diphenyl-2-azahexane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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