PubChemLite - Bis(ethyloc)pmpa (C17H26N5O10P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)OCOC(=O)OCC

InChI

InChI=1S/C17H26N5O10P/c1-4-26-16(23)28-9-31-33(25,32-10-29-17(24)27-5-2)11-30-12(3)6-22-8-21-13-14(18)19-7-20-15(13)22/h7-8,12H,4-6,9-11H2,1-3H3,(H2,18,19,20)/t12-/m1/s1

InChIKey

VRYSXEKGRXTIKC-GFCCVEGCSA-N

Compound name

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate

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]+	492.14900	202.7
[M+Na]+	514.13094	206.1
[M-H]-	490.13444	200.7
[M+NH4]+	509.17554	206.5
[M+K]+	530.10488	208.9
[M+H-H2O]+	474.13898	190.4
[M+HCOO]-	536.13992	224.2
[M+CH3COO]-	550.15557	236.0
[M+Na-2H]-	512.11639	203.7
[M]+	491.14117	216.6
[M]-	491.14227	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.14900

202.7

[M+Na]+

514.13094

206.1

[M-H]-

490.13444

200.7

[M+NH4]+

509.17554

206.5

[M+K]+

530.10488

208.9

[M+H-H2O]+

474.13898

190.4

[M+HCOO]-

536.13992

224.2

[M+CH3COO]-

550.15557

236.0

[M+Na-2H]-

512.11639

203.7

[M]+

491.14117

216.6

[M]-

491.14227

216.6

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

Bis(ethyloc)pmpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe