PubChemLite - 1-[(2r,4s,5s)-4-azido-5-[[ethoxy(morpholine-4-carbonyl)phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione (C17H25N6O8P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C(=O)N1CCOCC1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]

InChI

InChI=1S/C17H25N6O8P/c1-3-29-32(27,17(26)22-4-6-28-7-5-22)30-10-13-12(20-21-18)8-14(31-13)23-9-11(2)15(24)19-16(23)25/h9,12-14H,3-8,10H2,1-2H3,(H,19,24,25)/t12-,13+,14+,32?/m0/s1

InChIKey

MHNVBFWTANDYBQ-CONJGFJISA-N

Compound name

1-[(2R,4S,5S)-4-azido-5-[[ethoxy(morpholine-4-carbonyl)phosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-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]+	473.15444	203.5
[M+Na]+	495.13638	204.8
[M-H]-	471.13988	210.4
[M+NH4]+	490.18098	205.1
[M+K]+	511.11032	200.9
[M+H-H2O]+	455.14442	194.8
[M+HCOO]-	517.14536	225.1
[M+CH3COO]-	531.16101	232.5
[M+Na-2H]-	493.12183	207.4
[M]+	472.14661	201.9
[M]-	472.14771	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.15444

203.5

[M+Na]+

495.13638

204.8

[M-H]-

471.13988

210.4

[M+NH4]+

490.18098

205.1

[M+K]+

511.11032

200.9

[M+H-H2O]+

455.14442

194.8

[M+HCOO]-

517.14536

225.1

[M+CH3COO]-

531.16101

232.5

[M+Na-2H]-

493.12183

207.4

[M]+

472.14661

201.9

[M]-

472.14771

201.9

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

1-[(2r,4s,5s)-4-azido-5-[[ethoxy(morpholine-4-carbonyl)phosphoryl]oxymethyl]tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe