PubChemLite - Schembl11059806 (C22H28N8O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N)OCCCN

InChI

InChI=1S/C22H28N8O6/c23-6-1-7-35-12-4-2-11(3-5-12)8-13(24)20(32)29-14-16(31)21(36-17(14)22(33)34)30-10-28-15-18(25)26-9-27-19(15)30/h2-5,9-10,13-14,16-17,21,31H,1,6-8,23-24H2,(H,29,32)(H,33,34)(H2,25,26,27)/t13-,14-,16+,17-,21+/m0/s1

InChIKey

RNYYBKPGZCWETB-WVMVTJCZSA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[4-(3-aminopropoxy)phenyl]propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

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]+	501.22048	210.1
[M+Na]+	523.20242	213.0
[M-H]-	499.20592	214.6
[M+NH4]+	518.24702	211.2
[M+K]+	539.17636	211.2
[M+H-H2O]+	483.21046	200.0
[M+HCOO]-	545.21140	224.5
[M+CH3COO]-	559.22705	248.5
[M+Na-2H]-	521.18787	207.4
[M]+	500.21265	209.9
[M]-	500.21375	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22048

210.1

[M+Na]+

523.20242

213.0

[M-H]-

499.20592

214.6

[M+NH4]+

518.24702

211.2

[M+K]+

539.17636

211.2

[M+H-H2O]+

483.21046

200.0

[M+HCOO]-

545.21140

224.5

[M+CH3COO]-

559.22705

248.5

[M+Na-2H]-

521.18787

207.4

[M]+

500.21265

209.9

[M]-

500.21375

209.9

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

Schembl11059806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe