PubChemLite - Nsc295683 (C14H20Cl2N7O4P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)NP(=O)(O4)N(CCCl)CCCl)N

InChI

InChI=1S/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25)21-9-8(5-24)26-14(11(9)27-28)23-7-20-10-12(17)18-6-19-13(10)23/h6-9,11,14,24H,1-5H2,(H,21,25)(H2,17,18,19)

InChIKey

STJZLWRMEBNJRE-UHFFFAOYSA-N

Compound name

[6-(6-aminopurin-9-yl)-2-[bis(2-chloroethyl)amino]-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[3,4-d][1,3,2]oxazaphosphol-4-yl]methanol

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]+	452.07643	193.7
[M+Na]+	474.05837	201.7
[M-H]-	450.06187	195.2
[M+NH4]+	469.10297	202.7
[M+K]+	490.03231	199.7
[M+H-H2O]+	434.06641	183.5
[M+HCOO]-	496.06735	203.0
[M+CH3COO]-	510.08300	201.3
[M+Na-2H]-	472.04382	189.3
[M]+	451.06860	198.8
[M]-	451.06970	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.07643

193.7

[M+Na]+

474.05837

201.7

[M-H]-

450.06187

195.2

[M+NH4]+

469.10297

202.7

[M+K]+

490.03231

199.7

[M+H-H2O]+

434.06641

183.5

[M+HCOO]-

496.06735

203.0

[M+CH3COO]-

510.08300

201.3

[M+Na-2H]-

472.04382

189.3

[M]+

451.06860

198.8

[M]-

451.06970

198.8

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

Nsc295683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe