PubChemLite - Ggti-2133 (C27H28N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C27H28N4O3/c1-17(2)12-25(27(33)34)31-26(32)23-11-10-19(29-15-20-14-28-16-30-20)13-24(23)22-9-5-7-18-6-3-4-8-21(18)22/h3-11,13-14,16-17,25,29H,12,15H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t25-/m0/s1

InChIKey

ODTFPKNIFYMEHP-VWLOTQADSA-N

Compound name

(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]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]+	457.22344	209.2
[M+Na]+	479.20538	212.0
[M-H]-	455.20888	214.6
[M+NH4]+	474.24998	214.8
[M+K]+	495.17932	205.9
[M+H-H2O]+	439.21342	198.5
[M+HCOO]-	501.21436	225.6
[M+CH3COO]-	515.23001	235.9
[M+Na-2H]-	477.19083	208.8
[M]+	456.21561	208.7
[M]-	456.21671	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.22344

209.2

[M+Na]+

479.20538

212.0

[M-H]-

455.20888

214.6

[M+NH4]+

474.24998

214.8

[M+K]+

495.17932

205.9

[M+H-H2O]+

439.21342

198.5

[M+HCOO]-

501.21436

225.6

[M+CH3COO]-

515.23001

235.9

[M+Na-2H]-

477.19083

208.8

[M]+

456.21561

208.7

[M]-

456.21671

208.7

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

Ggti-2133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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