PubChemLite - Lysine-iodoacetylmethotrexate (C23H28IN9O4)

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](CCCCNC(=O)CI)C(=O)O

InChI

InChI=1S/C23H28IN9O4/c1-33(12-14-11-28-20-18(29-14)19(25)31-23(26)32-20)15-7-5-13(6-8-15)21(35)30-16(22(36)37)4-2-3-9-27-17(34)10-24/h5-8,11,16H,2-4,9-10,12H2,1H3,(H,27,34)(H,30,35)(H,36,37)(H4,25,26,28,31,32)/t16-/m0/s1

InChIKey

NDRPUTRIAJPVPS-INIZCTEOSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-[(2-iodoacetyl)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]+	622.13818	234.4
[M+Na]+	644.12012	229.0
[M-H]-	620.12362	229.2
[M+NH4]+	639.16472	229.8
[M+K]+	660.09406	232.0
[M+H-H2O]+	604.12816	218.8
[M+HCOO]-	666.12910	245.1
[M+CH3COO]-	680.14475	263.4
[M+Na-2H]-	642.10557	223.8
[M]+	621.13035	231.2
[M]-	621.13145	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.13818

234.4

[M+Na]+

644.12012

229.0

[M-H]-

620.12362

229.2

[M+NH4]+

639.16472

229.8

[M+K]+

660.09406

232.0

[M+H-H2O]+

604.12816

218.8

[M+HCOO]-

666.12910

245.1

[M+CH3COO]-

680.14475

263.4

[M+Na-2H]-

642.10557

223.8

[M]+

621.13035

231.2

[M]-

621.13145

231.2

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

Lysine-iodoacetylmethotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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