Dimethyl (trimethoprim)2 sn(iv) (C30H40N8O6Sn)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N[Sn](C)(C)NC3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/2C14H17N4O3.2CH3.Sn/c2*1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;;;/h2*5-7H,4H2,1-3H3,(H3-,15,16,17,18);2*1H3;/q2*-1;;;+2

InChIKey

SJUNJALNBYQNQI-UHFFFAOYSA-N

Compound name

2-N-[[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]amino]-dimethylstannyl]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

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]+	729.216576	274.8
[M+Na]+	751.198518	278.5
[M-H]-	727.202024	281.9
[M+NH4]+	746.243123	268.5
[M+K]+	767.172458	274.7
[M+H-H2O]+	711.206560	258.4
[M+HCOO]-	773.207501	290.3
[M+CH3COO]-	787.223151	283.8
[M+Na-2H]-	749.183966	273.4
[M]+	728.20875142	282.4
[M]-	728.20984858	282.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.216576

274.8

[M+Na]+

751.198518

278.5

[M-H]-

727.202024

281.9

[M+NH4]+

746.243123

268.5

[M+K]+

767.172458

274.7

[M+H-H2O]+

711.206560

258.4

[M+HCOO]-

773.207501

290.3

[M+CH3COO]-

787.223151

283.8

[M+Na-2H]-

749.183966

273.4

[M]+

728.20875142

282.4

[M]-

728.20984858

282.4

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

Dimethyl (trimethoprim)2 sn(iv)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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