PubChemLite - Bromochloromethotrexate (C20H20BrClN8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Br)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl

InChI

InChI=1S/C20H20BrClN8O5/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

AKDWTVCYSZSYQZ-LBPRGKRZSA-N

Compound name

(2S)-2-[[3-bromo-5-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]+	567.05013	206.0
[M+Na]+	589.03207	212.9
[M-H]-	565.03557	209.5
[M+NH4]+	584.07667	208.3
[M+K]+	605.00601	201.2
[M+H-H2O]+	549.04011	201.1
[M+HCOO]-	611.04105	214.2
[M+CH3COO]-	625.05670	255.3
[M+Na-2H]-	587.01752	207.5
[M]+	566.04230	225.8
[M]-	566.04340	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.05013

206.0

[M+Na]+

589.03207

212.9

[M-H]-

565.03557

209.5

[M+NH4]+

584.07667

208.3

[M+K]+

605.00601

201.2

[M+H-H2O]+

549.04011

201.1

[M+HCOO]-

611.04105

214.2

[M+CH3COO]-

625.05670

255.3

[M+Na-2H]-

587.01752

207.5

[M]+

566.04230

225.8

[M]-

566.04340

225.8

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

Bromochloromethotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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