PubChemLite - 41600-13-9 (C25H29N9O8)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)

InChIKey

PIHMDTSRKDVWKE-UHFFFAOYSA-N

Compound name

2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]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]+	584.22118	230.8
[M+Na]+	606.20312	231.8
[M-H]-	582.20662	225.4
[M+NH4]+	601.24772	231.2
[M+K]+	622.17706	223.0
[M+H-H2O]+	566.21116	209.8
[M+HCOO]-	628.21210	232.7
[M+CH3COO]-	642.22775	270.7
[M+Na-2H]-	604.18857	251.0
[M]+	583.21335	260.9
[M]-	583.21445	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.22118

230.8

[M+Na]+

606.20312

231.8

[M-H]-

582.20662

225.4

[M+NH4]+

601.24772

231.2

[M+K]+

622.17706

223.0

[M+H-H2O]+

566.21116

209.8

[M+HCOO]-

628.21210

232.7

[M+CH3COO]-

642.22775

270.7

[M+Na-2H]-

604.18857

251.0

[M]+

583.21335

260.9

[M]-

583.21445

260.9

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

41600-13-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe