Calpha-nac-trimethoprim (C18H23N5O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(C2=CN=C(N=C2N)N)C(=O)N[C@@H](CS)C(=O)O

InChI

InChI=1S/C18H23N5O6S/c1-27-11-4-8(5-12(28-2)14(11)29-3)13(9-6-21-18(20)23-15(9)19)16(24)22-10(7-30)17(25)26/h4-6,10,13,30H,7H2,1-3H3,(H,22,24)(H,25,26)(H4,19,20,21,23)/t10-,13?/m0/s1

InChIKey

XBGOZBDOOKDTLF-NKUHCKNESA-N

Compound name

(2R)-2-[[2-(2,4-diaminopyrimidin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetyl]amino]-3-sulfanylpropanoic 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]+	438.144176	199.5
[M+Na]+	460.126118	203.4
[M-H]-	436.129624	201.5
[M+NH4]+	455.170723	204.2
[M+K]+	476.100058	201.1
[M+H-H2O]+	420.134160	189.6
[M+HCOO]-	482.135101	212.2
[M+CH3COO]-	496.150751	236.1
[M+Na-2H]-	458.111566	196.0
[M]+	437.13635142	203.5
[M]-	437.13744858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.144176

199.5

[M+Na]+

460.126118

203.4

[M-H]-

436.129624

201.5

[M+NH4]+

455.170723

204.2

[M+K]+

476.100058

201.1

[M+H-H2O]+

420.134160

189.6

[M+HCOO]-

482.135101

212.2

[M+CH3COO]-

496.150751

236.1

[M+Na-2H]-

458.111566

196.0

[M]+

437.13635142

203.5

[M]-

437.13744858

203.5

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

Calpha-nac-trimethoprim

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe