PubChemLite - Ggti-2418 (C23H31N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CN1)CN2CCN([C@H](C2=O)CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)O

InChI

InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20-/m0/s1

InChIKey

COLCNDRDBCLVOC-ICSRJNTNSA-N

Compound name

(2S)-2-[[(2S)-2-benzyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonyl]amino]-4-methylpentanoic acid

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]+	442.24488	207.2
[M+Na]+	464.22682	208.8
[M-H]-	440.23032	208.6
[M+NH4]+	459.27142	210.3
[M+K]+	480.20076	204.1
[M+H-H2O]+	424.23486	196.3
[M+HCOO]-	486.23580	216.5
[M+CH3COO]-	500.25145	230.3
[M+Na-2H]-	462.21227	200.7
[M]+	441.23705	203.7
[M]-	441.23815	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.24488

207.2

[M+Na]+

464.22682

208.8

[M-H]-

440.23032

208.6

[M+NH4]+

459.27142

210.3

[M+K]+

480.20076

204.1

[M+H-H2O]+

424.23486

196.3

[M+HCOO]-

486.23580

216.5

[M+CH3COO]-

500.25145

230.3

[M+Na-2H]-

462.21227

200.7

[M]+

441.23705

203.7

[M]-

441.23815

203.7

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

Ggti-2418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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