PubChemLite - 3'-bromomethotrexate (C20H21BrN8O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H21BrN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m0/s1

InChIKey

RVHHUTDEYCUBRL-LBPRGKRZSA-N

Compound name

(2S)-2-[[3-bromo-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]+	533.08913	202.6
[M+Na]+	555.07107	207.8
[M-H]-	531.07457	205.7
[M+NH4]+	550.11567	204.9
[M+K]+	571.04501	197.1
[M+H-H2O]+	515.07911	196.7
[M+HCOO]-	577.08005	214.8
[M+CH3COO]-	591.09570	251.1
[M+Na-2H]-	553.05652	204.8
[M]+	532.08130	219.7
[M]-	532.08240	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.08913

202.6

[M+Na]+

555.07107

207.8

[M-H]-

531.07457

205.7

[M+NH4]+

550.11567

204.9

[M+K]+

571.04501

197.1

[M+H-H2O]+

515.07911

196.7

[M+HCOO]-

577.08005

214.8

[M+CH3COO]-

591.09570

251.1

[M+Na-2H]-

553.05652

204.8

[M]+

532.08130

219.7

[M]-

532.08240

219.7

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

3'-bromomethotrexate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe