PubChemLite - Schembl21067873 (C20H25BrN4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCC[C@@H](CCC(=O)O)C(=O)O)Br

InChI

InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/t12-/m0/s1

InChIKey

SZAVCZNFKJSWRN-LBPRGKRZSA-N

Compound name

(2S)-2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]propyl]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]+	497.10304	202.9
[M+Na]+	519.08498	208.8
[M-H]-	495.08848	205.5
[M+NH4]+	514.12958	208.5
[M+K]+	535.05892	197.2
[M+H-H2O]+	479.09302	197.6
[M+HCOO]-	541.09396	216.2
[M+CH3COO]-	555.10961	236.9
[M+Na-2H]-	517.07043	200.7
[M]+	496.09521	222.8
[M]-	496.09631	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.10304

202.9

[M+Na]+

519.08498

208.8

[M-H]-

495.08848

205.5

[M+NH4]+

514.12958

208.5

[M+K]+

535.05892

197.2

[M+H-H2O]+

479.09302

197.6

[M+HCOO]-

541.09396

216.2

[M+CH3COO]-

555.10961

236.9

[M+Na-2H]-

517.07043

200.7

[M]+

496.09521

222.8

[M]-

496.09631

222.8

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

Schembl21067873

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe