1446013-08-6 (C25H26N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C25H26N4O5/c1-25(2,23(31)32)29-22(30)21(11-15-12-26-14-27-15)28-24(33)34-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,12,14,20-21H,11,13H2,1-2H3,(H,26,27)(H,28,33)(H,29,30)(H,31,32)/t21-/m0/s1

InChIKey

DRXNKOXLDLFGEG-NRFANRHFSA-N

Compound name

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoic 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]+	463.197576	207.1
[M+Na]+	485.179518	208.7
[M-H]-	461.183024	210.5
[M+NH4]+	480.224123	215.3
[M+K]+	501.153458	205.6
[M+H-H2O]+	445.187560	199.2
[M+HCOO]-	507.188501	221.0
[M+CH3COO]-	521.204151	233.5
[M+Na-2H]-	483.164966	207.4
[M]+	462.18975142	207.8
[M]-	462.19084858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.197576

207.1

[M+Na]+

485.179518

208.7

[M-H]-

461.183024

210.5

[M+NH4]+

480.224123

215.3

[M+K]+

501.153458

205.6

[M+H-H2O]+

445.187560

199.2

[M+HCOO]-

507.188501

221.0

[M+CH3COO]-

521.204151

233.5

[M+Na-2H]-

483.164966

207.4

[M]+

462.18975142

207.8

[M]-

462.19084858

207.8

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

1446013-08-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe