PubChemLite - N4-cyclopropyl-5-nitro-n6-(4-trityloxybutyl)pyrimidine-4,6-diamine (C30H31N5O3)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=NC=NC(=C2[N+](=O)[O-])NCCCCOC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C30H31N5O3/c36-35(37)27-28(32-22-33-29(27)34-26-18-19-26)31-20-10-11-21-38-30(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,12-17,22,26H,10-11,18-21H2,(H2,31,32,33,34)

InChIKey

UKFPCBSYWWYRLB-UHFFFAOYSA-N

Compound name

4-N-cyclopropyl-5-nitro-6-N-(4-trityloxybutyl)pyrimidine-4,6-diamine

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]+	510.24996	209.1
[M+Na]+	532.23190	210.0
[M-H]-	508.23540	219.8
[M+NH4]+	527.27650	205.3
[M+K]+	548.20584	199.0
[M+H-H2O]+	492.23994	200.5
[M+HCOO]-	554.24088	229.9
[M+CH3COO]-	568.25653	241.7
[M+Na-2H]-	530.21735	218.1
[M]+	509.24213	208.1
[M]-	509.24323	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.24996

209.1

[M+Na]+

532.23190

210.0

[M-H]-

508.23540

219.8

[M+NH4]+

527.27650

205.3

[M+K]+

548.20584

199.0

[M+H-H2O]+

492.23994

200.5

[M+HCOO]-

554.24088

229.9

[M+CH3COO]-

568.25653

241.7

[M+Na-2H]-

530.21735

218.1

[M]+

509.24213

208.1

[M]-

509.24323

208.1

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

N4-cyclopropyl-5-nitro-n6-(4-trityloxybutyl)pyrimidine-4,6-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe