PubChemLite - 1851-28-1 (C24H27N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C24H27N5O3/c25-23(26)27-14-6-11-21(29-24(31)32-16-17-7-2-1-3-8-17)22(30)28-20-13-12-18-9-4-5-10-19(18)15-20/h1-5,7-10,12-13,15,21H,6,11,14,16H2,(H,28,30)(H,29,31)(H4,25,26,27)/t21-/m0/s1

InChIKey

IKWSULXYCUQIIT-NRFANRHFSA-N

Compound name

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-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]+	434.21868	201.2
[M+Na]+	456.20062	201.1
[M-H]-	432.20412	207.4
[M+NH4]+	451.24522	209.1
[M+K]+	472.17456	198.2
[M+H-H2O]+	416.20866	190.4
[M+HCOO]-	478.20960	224.3
[M+CH3COO]-	492.22525	242.8
[M+Na-2H]-	454.18607	203.5
[M]+	433.21085	198.7
[M]-	433.21195	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.21868

201.2

[M+Na]+

456.20062

201.1

[M-H]-

432.20412

207.4

[M+NH4]+

451.24522

209.1

[M+K]+

472.17456

198.2

[M+H-H2O]+

416.20866

190.4

[M+HCOO]-

478.20960

224.3

[M+CH3COO]-

492.22525

242.8

[M+Na-2H]-

454.18607

203.5

[M]+

433.21085

198.7

[M]-

433.21195

198.7

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

1851-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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