PubChemLite - Azt-5'pnpop (C10H17N6O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C10H17N6O12P3/c1-5-3-16(10(18)12-9(5)17)8-2-6(13-14-11)7(27-8)4-26-29(19,20)15-30(21,22)28-31(23,24)25/h3,6-8H,2,4H2,1H3,(H,12,17,18)(H2,23,24,25)(H3,15,19,20,21,22)/t6-,7+,8+/m0/s1

InChIKey

UIHJSSXSRVPKDS-XLPZGREQSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic 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]+	507.01900	194.2
[M+Na]+	529.00094	198.7
[M-H]-	505.00444	193.4
[M+NH4]+	524.04554	196.4
[M+K]+	544.97488	196.2
[M+H-H2O]+	489.00898	182.3
[M+HCOO]-	551.00992	199.1
[M+CH3COO]-	565.02557	230.7
[M+Na-2H]-	526.98639	211.6
[M]+	506.01117	202.7
[M]-	506.01227	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.01900

194.2

[M+Na]+

529.00094

198.7

[M-H]-

505.00444

193.4

[M+NH4]+

524.04554

196.4

[M+K]+

544.97488

196.2

[M+H-H2O]+

489.00898

182.3

[M+HCOO]-

551.00992

199.1

[M+CH3COO]-

565.02557

230.7

[M+Na-2H]-

526.98639

211.6

[M]+

506.01117

202.7

[M]-

506.01227

202.7

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

Azt-5'pnpop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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