PubChemLite - 246224-40-8 (C21H27N9O3)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@H](CCCCN)C(=O)O

InChI

InChI=1S/C21H27N9O3/c1-30(11-13-10-25-18-16(26-13)17(23)28-21(24)29-18)14-7-5-12(6-8-14)19(31)27-15(20(32)33)4-2-3-9-22/h5-8,10,15H,2-4,9,11,22H2,1H3,(H,27,31)(H,32,33)(H4,23,24,25,28,29)/t15-/m1/s1

InChIKey

XERJQLWAFDLUGV-OAHLLOKOSA-N

Compound name

(2R)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic 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]+	454.23098	205.3
[M+Na]+	476.21292	208.4
[M-H]-	452.21642	206.9
[M+NH4]+	471.25752	207.2
[M+K]+	492.18686	204.9
[M+H-H2O]+	436.22096	193.7
[M+HCOO]-	498.22190	222.2
[M+CH3COO]-	512.23755	249.2
[M+Na-2H]-	474.19837	207.7
[M]+	453.22315	203.6
[M]-	453.22425	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.23098

205.3

[M+Na]+

476.21292

208.4

[M-H]-

452.21642

206.9

[M+NH4]+

471.25752

207.2

[M+K]+

492.18686

204.9

[M+H-H2O]+

436.22096

193.7

[M+HCOO]-

498.22190

222.2

[M+CH3COO]-

512.23755

249.2

[M+Na-2H]-

474.19837

207.7

[M]+

453.22315

203.6

[M]-

453.22425

203.6

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

246224-40-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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