PubChemLite - Bdbm1254 (C26H35N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H35N3O5/c1-26(2,3)34-25(33)29-21(15-19-12-8-5-9-13-19)22(30)16-20(24(32)28-17-23(27)31)14-18-10-6-4-7-11-18/h4-13,20-22,30H,14-17H2,1-3H3,(H2,27,31)(H,28,32)(H,29,33)/t20-,21+,22+/m1/s1

InChIKey

GSJQYDZXLFBGOZ-FSSWDIPSSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-6-[(2-amino-2-oxoethyl)amino]-5-benzyl-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]+	470.26494	215.8
[M+Na]+	492.24688	213.0
[M-H]-	468.25038	218.4
[M+NH4]+	487.29148	220.5
[M+K]+	508.22082	211.8
[M+H-H2O]+	452.25492	206.1
[M+HCOO]-	514.25586	231.0
[M+CH3COO]-	528.27151	241.4
[M+Na-2H]-	490.23233	212.0
[M]+	469.25711	214.4
[M]-	469.25821	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26494

215.8

[M+Na]+

492.24688

213.0

[M-H]-

468.25038

218.4

[M+NH4]+

487.29148

220.5

[M+K]+

508.22082

211.8

[M+H-H2O]+

452.25492

206.1

[M+HCOO]-

514.25586

231.0

[M+CH3COO]-

528.27151

241.4

[M+Na-2H]-

490.23233

212.0

[M]+

469.25711

214.4

[M]-

469.25821

214.4

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

Bdbm1254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe