PubChemLite - 55417-15-7 (C23H37N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC(=C(C=C2)OC)OC)OC)SC)C(C)C

InChI

InChI=1S/C23H37N5O3S/c1-15(2)28(16(3)4)13-12-24-21-20(32-9)22(31-8)26-23(25-21)27(5)17-10-11-18(29-6)19(14-17)30-7/h10-11,14-16H,12-13H2,1-9H3,(H,24,25,26)

InChIKey

FRMSPTPEPQPXFH-UHFFFAOYSA-N

Compound name

2-N-(3,4-dimethoxyphenyl)-4-N-[2-[di(propan-2-yl)amino]ethyl]-6-methoxy-2-N-methyl-5-methylsulfanylpyrimidine-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]+	464.26900	215.3
[M+Na]+	486.25094	218.7
[M-H]-	462.25444	221.6
[M+NH4]+	481.29554	222.2
[M+K]+	502.22488	217.2
[M+H-H2O]+	446.25898	203.9
[M+HCOO]-	508.25992	231.1
[M+CH3COO]-	522.27557	252.7
[M+Na-2H]-	484.23639	211.6
[M]+	463.26117	225.8
[M]-	463.26227	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26900

215.3

[M+Na]+

486.25094

218.7

[M-H]-

462.25444

221.6

[M+NH4]+

481.29554

222.2

[M+K]+

502.22488

217.2

[M+H-H2O]+

446.25898

203.9

[M+HCOO]-

508.25992

231.1

[M+CH3COO]-

522.27557

252.7

[M+Na-2H]-

484.23639

211.6

[M]+

463.26117

225.8

[M]-

463.26227

225.8

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

55417-15-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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