PubChemLite - Schembl6654349 (C37H50N6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN(CC(C)C)CC(C)C)NC(=O)C3=CC=C(C=C3)CNCC4=NC=CN4

InChI

InChI=1S/C37H50N6O2/c1-26(2)24-43(25-27(3)4)21-9-14-34(37(45)41-28(5)32-13-8-11-30-10-6-7-12-33(30)32)42-36(44)31-17-15-29(16-18-31)22-38-23-35-39-19-20-40-35/h6-8,10-13,15-20,26-28,34,38H,9,14,21-25H2,1-5H3,(H,39,40)(H,41,45)(H,42,44)/t28-,34-/m0/s1

InChIKey

HONDONWIFJXYKS-GVYVVWIYSA-N

Compound name

N-[(2S)-5-[bis(2-methylpropyl)amino]-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide

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]+	611.40682	251.7
[M+Na]+	633.38876	247.1
[M-H]-	609.39226	257.5
[M+NH4]+	628.43336	251.1
[M+K]+	649.36270	242.9
[M+H-H2O]+	593.39680	238.9
[M+HCOO]-	655.39774	266.5
[M+CH3COO]-	669.41339	276.7
[M+Na-2H]-	631.37421	246.8
[M]+	610.39899	253.0
[M]-	610.40009	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.40682

251.7

[M+Na]+

633.38876

247.1

[M-H]-

609.39226

257.5

[M+NH4]+

628.43336

251.1

[M+K]+

649.36270

242.9

[M+H-H2O]+

593.39680

238.9

[M+HCOO]-

655.39774

266.5

[M+CH3COO]-

669.41339

276.7

[M+Na-2H]-

631.37421

246.8

[M]+

610.39899

253.0

[M]-

610.40009

253.0

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

Schembl6654349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe