PubChemLite - Dichloromethotrexate (C20H20Cl2N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl

InChI

InChI=1S/C20H20Cl2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1

InChIKey

MCEHFIXEKNKSRW-LBPRGKRZSA-N

Compound name

(2S)-2-[[3,5-dichloro-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]+	523.10068	210.4
[M+Na]+	545.08262	216.3
[M-H]-	521.08612	211.6
[M+NH4]+	540.12722	211.3
[M+K]+	561.05656	212.7
[M+H-H2O]+	505.09066	201.7
[M+HCOO]-	567.09160	216.3
[M+CH3COO]-	581.10725	253.6
[M+Na-2H]-	543.06807	210.2
[M]+	522.09285	214.5
[M]-	522.09395	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.10068

210.4

[M+Na]+

545.08262

216.3

[M-H]-

521.08612

211.6

[M+NH4]+

540.12722

211.3

[M+K]+

561.05656

212.7

[M+H-H2O]+

505.09066

201.7

[M+HCOO]-

567.09160

216.3

[M+CH3COO]-

581.10725

253.6

[M+Na-2H]-

543.06807

210.2

[M]+

522.09285

214.5

[M]-

522.09395

214.6

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

Dichloromethotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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