PubChemLite - 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate (C23H31N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C3C4CC5CC(C4)CC3C5

InChI

InChI=1S/C23H31N4O2S/c1-13-20(30-12-27(13)11-19-10-25-14(2)26-22(19)24)3-4-29-23(28)21-17-6-15-5-16(8-17)9-18(21)7-15/h10,12,15-18,21H,3-9,11H2,1-2H3,(H2,24,25,26)/q+1

InChIKey

BBGVOZVJSIPVNI-UHFFFAOYSA-N

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate

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]+	428.22405	195.3
[M+Na]+	450.20599	196.3
[M-H]-	426.20949	192.3
[M+NH4]+	445.25059	208.0
[M+K]+	466.17993	187.1
[M+H-H2O]+	410.21403	189.3
[M+HCOO]-	472.21497	194.1
[M+CH3COO]-	486.23062	199.6
[M+Na-2H]-	448.19144	200.1
[M]+	427.21622	199.0
[M]-	427.21732	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.22405

195.3

[M+Na]+

450.20599

196.3

[M-H]-

426.20949

192.3

[M+NH4]+

445.25059

208.0

[M+K]+

466.17993

187.1

[M+H-H2O]+

410.21403

189.3

[M+HCOO]-

472.21497

194.1

[M+CH3COO]-

486.23062

199.6

[M+Na-2H]-

448.19144

200.1

[M]+

427.21622

199.0

[M]-

427.21732

199.0

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

2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl adamantane-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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