PubChemLite - Leucine, n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, l- (C21H26N8O3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C21H26N8O3/c1-11(2)8-15(20(31)32)26-19(30)12-4-6-14(7-5-12)29(3)10-13-9-24-18-16(25-13)17(22)27-21(23)28-18/h4-7,9,11,15H,8,10H2,1-3H3,(H,26,30)(H,31,32)(H4,22,23,24,27,28)/t15-/m0/s1

InChIKey

CMNDVEHSLPVMOY-HNNXBMFYSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]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]+	439.22008	204.4
[M+Na]+	461.20202	208.1
[M-H]-	437.20552	206.5
[M+NH4]+	456.24662	207.3
[M+K]+	477.17596	205.0
[M+H-H2O]+	421.21006	193.2
[M+HCOO]-	483.21100	219.8
[M+CH3COO]-	497.22665	245.0
[M+Na-2H]-	459.18747	205.6
[M]+	438.21225	203.7
[M]-	438.21335	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.22008

204.4

[M+Na]+

461.20202

208.1

[M-H]-

437.20552

206.5

[M+NH4]+

456.24662

207.3

[M+K]+

477.17596

205.0

[M+H-H2O]+

421.21006

193.2

[M+HCOO]-

483.21100

219.8

[M+CH3COO]-

497.22665

245.0

[M+Na-2H]-

459.18747

205.6

[M]+

438.21225

203.7

[M]-

438.21335

203.7

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

Leucine, n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, l-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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