PubChemLite - Schembl11060550 (C19H21N7O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21N7O5/c20-10(9-4-2-1-3-5-9)6-11(27)25-12-14(28)18(31-15(12)19(29)30)26-8-24-13-16(21)22-7-23-17(13)26/h1-5,7-8,10,12,14-15,18,28H,6,20H2,(H,25,27)(H,29,30)(H2,21,22,23)/t10?,12-,14+,15-,18+/m0/s1

InChIKey

BVYBVJFMFOZALD-CKLJEJCZSA-N

Compound name

(2S,3S,4R,5R)-3-[(3-amino-3-phenylpropanoyl)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]+	428.16771	194.1
[M+Na]+	450.14965	199.0
[M-H]-	426.15315	199.1
[M+NH4]+	445.19425	198.6
[M+K]+	466.12359	196.4
[M+H-H2O]+	410.15769	184.5
[M+HCOO]-	472.15863	209.0
[M+CH3COO]-	486.17428	201.2
[M+Na-2H]-	448.13510	192.6
[M]+	427.15988	192.8
[M]-	427.16098	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16771

194.1

[M+Na]+

450.14965

199.0

[M-H]-

426.15315

199.1

[M+NH4]+

445.19425

198.6

[M+K]+

466.12359

196.4

[M+H-H2O]+

410.15769

184.5

[M+HCOO]-

472.15863

209.0

[M+CH3COO]-

486.17428

201.2

[M+Na-2H]-

448.13510

192.6

[M]+

427.15988

192.8

[M]-

427.16098

192.8

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

Schembl11060550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe