PubChemLite - Nsc 174121 (C24H24N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C4=CC=CC=C43)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/t16-/m0/s1

InChIKey

XNZUKUJONMYGIN-INIZCTEOSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]naphthalene-1-carbonyl]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]+	505.19423	213.8
[M+Na]+	527.17617	217.8
[M-H]-	503.17967	215.8
[M+NH4]+	522.22077	213.9
[M+K]+	543.15011	214.7
[M+H-H2O]+	487.18421	202.4
[M+HCOO]-	549.18515	227.8
[M+CH3COO]-	563.20080	254.9
[M+Na-2H]-	525.16162	217.7
[M]+	504.18640	214.9
[M]-	504.18750	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19423

213.8

[M+Na]+

527.17617

217.8

[M-H]-

503.17967

215.8

[M+NH4]+

522.22077

213.9

[M+K]+

543.15011

214.7

[M+H-H2O]+

487.18421

202.4

[M+HCOO]-

549.18515

227.8

[M+CH3COO]-

563.20080

254.9

[M+Na-2H]-

525.16162

217.7

[M]+

504.18640

214.9

[M]-

504.18750

214.9

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

Nsc 174121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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