PubChemLite - Mcs-671 (C24H31N5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CCCCN(CC1=CC=CC=C1)C(=O)N(C)N=O)C(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C24H31N5O4/c1-19(30)26-22(23(31)25-17-20-11-5-3-6-12-20)15-9-10-16-29(24(32)28(2)27-33)18-21-13-7-4-8-14-21/h3-8,11-14,22H,9-10,15-18H2,1-2H3,(H,25,31)(H,26,30)/t22-/m0/s1

InChIKey

AXBZTAHDISJXOL-QFIPXVFZSA-N

Compound name

(2S)-2-acetamido-N-benzyl-6-[benzyl-[methyl(nitroso)carbamoyl]amino]hexanamide

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]+	454.24488	212.6
[M+Na]+	476.22682	210.6
[M-H]-	452.23032	221.1
[M+NH4]+	471.27142	220.1
[M+K]+	492.20076	211.4
[M+H-H2O]+	436.23486	200.6
[M+HCOO]-	498.23580	238.5
[M+CH3COO]-	512.25145	252.0
[M+Na-2H]-	474.21227	212.2
[M]+	453.23705	215.7
[M]-	453.23815	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.24488

212.6

[M+Na]+

476.22682

210.6

[M-H]-

452.23032

221.1

[M+NH4]+

471.27142

220.1

[M+K]+

492.20076

211.4

[M+H-H2O]+

436.23486

200.6

[M+HCOO]-

498.23580

238.5

[M+CH3COO]-

512.25145

252.0

[M+Na-2H]-

474.21227

212.2

[M]+

453.23705

215.7

[M]-

453.23815

215.7

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

Mcs-671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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