PubChemLite - 78117-09-6 (C25H29N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C25H29N5O4/c1-33-22-15-19(14-18-10-5-6-11-20(18)22)29-23(31)21(12-7-13-28-24(26)27)30-25(32)34-16-17-8-3-2-4-9-17/h2-6,8-11,14-15,21H,7,12-13,16H2,1H3,(H,29,31)(H,30,32)(H4,26,27,28)/t21-/m0/s1

InChIKey

GTCAXNMYHHVBSK-NRFANRHFSA-N

Compound name

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[(4-methoxynaphthalen-2-yl)amino]-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]+	464.22923	209.1
[M+Na]+	486.21117	209.1
[M-H]-	462.21467	215.4
[M+NH4]+	481.25577	215.9
[M+K]+	502.18511	207.0
[M+H-H2O]+	446.21921	198.0
[M+HCOO]-	508.22015	231.9
[M+CH3COO]-	522.23580	249.3
[M+Na-2H]-	484.19662	210.3
[M]+	463.22140	208.6
[M]-	463.22250	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22923

209.1

[M+Na]+

486.21117

209.1

[M-H]-

462.21467

215.4

[M+NH4]+

481.25577

215.9

[M+K]+

502.18511

207.0

[M+H-H2O]+

446.21921

198.0

[M+HCOO]-

508.22015

231.9

[M+CH3COO]-

522.23580

249.3

[M+Na-2H]-

484.19662

210.3

[M]+

463.22140

208.6

[M]-

463.22250

208.6

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

78117-09-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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