PubChemLite - Dasantafil (C22H28BrN5O5)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C(N2CC3=CC(=C(C=C3)OC)Br)N[C@@H]4CCC[C@H]4O)N(C1=O)CCO

InChI

InChI=1S/C22H28BrN5O5/c1-3-26-20(31)18-19(27(9-10-29)22(26)32)25-21(24-15-5-4-6-16(15)30)28(18)12-13-7-8-17(33-2)14(23)11-13/h7-8,11,15-16,29-30H,3-6,9-10,12H2,1-2H3,(H,24,25)/t15-,16-/m1/s1

InChIKey

RCJYGWGQCPDYSL-HZPDHXFCSA-N

Compound name

7-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3-(2-hydroxyethyl)purine-2,6-dione

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]+	522.13468	211.7
[M+Na]+	544.11662	222.8
[M-H]-	520.12012	219.0
[M+NH4]+	539.16122	220.1
[M+K]+	560.09056	210.1
[M+H-H2O]+	504.12466	208.4
[M+HCOO]-	566.12560	225.9
[M+CH3COO]-	580.14125	238.0
[M+Na-2H]-	542.10207	209.3
[M]+	521.12685	234.4
[M]-	521.12795	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.13468

211.7

[M+Na]+

544.11662

222.8

[M-H]-

520.12012

219.0

[M+NH4]+

539.16122

220.1

[M+K]+

560.09056

210.1

[M+H-H2O]+

504.12466

208.4

[M+HCOO]-

566.12560

225.9

[M+CH3COO]-

580.14125

238.0

[M+Na-2H]-

542.10207

209.3

[M]+

521.12685

234.4

[M]-

521.12795

234.4

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

Dasantafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe