PubChemLite - 6-[(3,5-dimethyl-1h-pyrazol-4-yl)methyl]-5-[(4s)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)-1h,2h,3h,4h-thieno[2,3-d]pyrimidine-2,4-dione (C21H27N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1)C)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4C[C@@H](CO4)O

InChI

InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1

InChIKey

ISIVOJWVBJIOFM-ZDUSSCGKSA-N

Compound name

6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione

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]+	462.18056	210.5
[M+Na]+	484.16250	221.6
[M-H]-	460.16600	216.7
[M+NH4]+	479.20710	218.0
[M+K]+	500.13644	217.5
[M+H-H2O]+	444.17054	205.3
[M+HCOO]-	506.17148	219.1
[M+CH3COO]-	520.18713	230.6
[M+Na-2H]-	482.14795	199.9
[M]+	461.17273	219.0
[M]-	461.17383	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18056

210.5

[M+Na]+

484.16250

221.6

[M-H]-

460.16600

216.7

[M+NH4]+

479.20710

218.0

[M+K]+

500.13644

217.5

[M+H-H2O]+

444.17054

205.3

[M+HCOO]-

506.17148

219.1

[M+CH3COO]-

520.18713

230.6

[M+Na-2H]-

482.14795

199.9

[M]+

461.17273

219.0

[M]-

461.17383

219.0

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

6-[(3,5-dimethyl-1h-pyrazol-4-yl)methyl]-5-[(4s)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)-1h,2h,3h,4h-thieno[2,3-d]pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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