PubChemLite - Schembl10886493 (C19H20ClN7O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CC(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)Cl

InChI

InChI=1S/C19H20ClN7O5/c20-9-4-2-1-3-8(9)5-10(21)17(29)26-11-13(28)18(32-14(11)19(30)31)27-7-25-12-15(22)23-6-24-16(12)27/h1-4,6-7,10-11,13-14,18,28H,5,21H2,(H,26,29)(H,30,31)(H2,22,23,24)/t10?,11-,13+,14-,18+/m0/s1

InChIKey

VZROACLGIAFWRA-KOFNTXMLSA-N

Compound name

(2S,3S,4R,5R)-3-[[2-amino-3-(2-chlorophenyl)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]+	462.12871	202.3
[M+Na]+	484.11065	208.7
[M-H]-	460.11415	207.5
[M+NH4]+	479.15525	206.7
[M+K]+	500.08459	205.1
[M+H-H2O]+	444.11869	193.4
[M+HCOO]-	506.11963	212.7
[M+CH3COO]-	520.13528	209.2
[M+Na-2H]-	482.09610	199.6
[M]+	461.12088	203.7
[M]-	461.12198	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.12871

202.3

[M+Na]+

484.11065

208.7

[M-H]-

460.11415

207.5

[M+NH4]+

479.15525

206.7

[M+K]+

500.08459

205.1

[M+H-H2O]+

444.11869

193.4

[M+HCOO]-

506.11963

212.7

[M+CH3COO]-

520.13528

209.2

[M+Na-2H]-

482.09610

199.6

[M]+

461.12088

203.7

[M]-

461.12198

203.7

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

Schembl10886493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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