PubChemLite - Nsc135673 (C16H24Cl2N7O4P)

Structural Information

Molecular Formula

SMILES

CN(C)C1=NC=NC2=C1N=CN2C3C4C(C(O3)CO)NP(=O)(O4)N(CCCl)CCCl

InChI

InChI=1S/C16H24Cl2N7O4P/c1-23(2)14-12-15(20-8-19-14)25(9-21-12)16-13-11(10(7-26)28-16)22-30(27,29-13)24(5-3-17)6-4-18/h8-11,13,16,26H,3-7H2,1-2H3,(H,22,27)

InChIKey

FBZORRAABBPNRU-UHFFFAOYSA-N

Compound name

[2-[bis(2-chloroethyl)amino]-6-[6-(dimethylamino)purin-9-yl]-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]+	480.10771	202.4
[M+Na]+	502.08965	209.6
[M-H]-	478.09315	205.3
[M+NH4]+	497.13425	211.1
[M+K]+	518.06359	208.6
[M+H-H2O]+	462.09769	191.8
[M+HCOO]-	524.09863	212.0
[M+CH3COO]-	538.11428	237.1
[M+Na-2H]-	500.07510	197.3
[M]+	479.09988	210.2
[M]-	479.10098	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.10771

202.4

[M+Na]+

502.08965

209.6

[M-H]-

478.09315

205.3

[M+NH4]+

497.13425

211.1

[M+K]+

518.06359

208.6

[M+H-H2O]+

462.09769

191.8

[M+HCOO]-

524.09863

212.0

[M+CH3COO]-

538.11428

237.1

[M+Na-2H]-

500.07510

197.3

[M]+

479.09988

210.2

[M]-

479.10098

210.2

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

Nsc135673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe