Mimetic iii (C19H26N4O7)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC(C(=O)N(NC(=O)C1C(CO)N)C(CC2=CC=CC=C2)C(=O)O)CO

InChI

InChI=1S/C19H26N4O7/c20-13(9-24)12-6-7-16(26)21-14(10-25)18(28)23(22-17(12)27)15(19(29)30)8-11-4-2-1-3-5-11/h1-5,12-15,24-25H,6-10,20H2,(H,21,26)(H,22,27)(H,29,30)

InChIKey

LIZIIACWXLUIKU-UHFFFAOYSA-N

Compound name

2-[9-(1-amino-2-hydroxyethyl)-4-(hydroxymethyl)-3,6,10-trioxo-1,2,5-triazecan-2-yl]-3-phenylpropanoic 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]+	423.187426	196.7
[M+Na]+	445.169368	198.1
[M-H]-	421.172874	189.4
[M+NH4]+	440.213973	195.4
[M+K]+	461.143308	194.5
[M+H-H2O]+	405.177410	190.9
[M+HCOO]-	467.178351	201.3
[M+CH3COO]-	481.194001	216.5
[M+Na-2H]-	443.154816	189.7
[M]+	422.17960142	185.8
[M]-	422.18069858	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.187426

196.7

[M+Na]+

445.169368

198.1

[M-H]-

421.172874

189.4

[M+NH4]+

440.213973

195.4

[M+K]+

461.143308

194.5

[M+H-H2O]+

405.177410

190.9

[M+HCOO]-

467.178351

201.3

[M+CH3COO]-

481.194001

216.5

[M+Na-2H]-

443.154816

189.7

[M]+

422.17960142

185.8

[M]-

422.18069858

185.8

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

Mimetic iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe