PubChemLite - 126409-25-4 (C30H36N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3)O

InChI

InChI=1S/C30H36N2O4/c1-22(2)36-30(35)32-27(19-24-14-8-4-9-15-24)28(33)20-26(18-23-12-6-3-7-13-23)29(34)31-21-25-16-10-5-11-17-25/h3-17,22,26-28,33H,18-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,27+,28+/m1/s1

InChIKey

HPURHJQEYJJCSP-PKTNWEFCSA-N

Compound name

propan-2-yl N-[(2S,3S,5R)-5-benzyl-6-(benzylamino)-3-hydroxy-6-oxo-1-phenylhexan-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]+	489.27480	222.9
[M+Na]+	511.25674	219.6
[M-H]-	487.26024	228.5
[M+NH4]+	506.30134	226.7
[M+K]+	527.23068	216.3
[M+H-H2O]+	471.26478	211.6
[M+HCOO]-	533.26572	238.6
[M+CH3COO]-	547.28137	242.8
[M+Na-2H]-	509.24219	218.9
[M]+	488.26697	221.7
[M]-	488.26807	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.27480

222.9

[M+Na]+

511.25674

219.6

[M-H]-

487.26024

228.5

[M+NH4]+

506.30134

226.7

[M+K]+

527.23068

216.3

[M+H-H2O]+

471.26478

211.6

[M+HCOO]-

533.26572

238.6

[M+CH3COO]-

547.28137

242.8

[M+Na-2H]-

509.24219

218.9

[M]+

488.26697

221.7

[M]-

488.26807

221.7

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

126409-25-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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