PubChemLite - 151648-49-6 (C20H21ClN8O5)

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](CCC(=O)O)C(=O)O)Cl

InChI

InChI=1S/C20H21ClN8O5/c1-29(8-9-7-24-17-15(25-9)16(22)27-20(23)28-17)10-2-3-11(12(21)6-10)18(32)26-13(19(33)34)4-5-14(30)31/h2-3,6-7,13H,4-5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t13-/m0/s1

InChIKey

HEIKUPBGYGRQAK-ZDUSSCGKSA-N

Compound name

(2S)-2-[[2-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic 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]+	489.13963	207.2
[M+Na]+	511.12157	212.0
[M-H]-	487.12507	208.6
[M+NH4]+	506.16617	208.4
[M+K]+	527.09551	208.7
[M+H-H2O]+	471.12961	197.3
[M+HCOO]-	533.13055	217.7
[M+CH3COO]-	547.14620	249.1
[M+Na-2H]-	509.10702	208.1
[M]+	488.13180	209.3
[M]-	488.13290	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13963

207.2

[M+Na]+

511.12157

212.0

[M-H]-

487.12507

208.6

[M+NH4]+

506.16617

208.4

[M+K]+

527.09551

208.7

[M+H-H2O]+

471.12961

197.3

[M+HCOO]-

533.13055

217.7

[M+CH3COO]-

547.14620

249.1

[M+Na-2H]-

509.10702

208.1

[M]+

488.13180

209.3

[M]-

488.13290

209.3

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

151648-49-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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