PubChemLite - Schembl10886428 (C20H25N9O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NN)N3C=NC4=C(N=CN=C43)N)O)N

InChI

InChI=1S/C20H25N9O5/c1-33-10-4-2-9(3-5-10)6-11(21)18(31)27-12-14(30)20(34-15(12)19(32)28-23)29-8-26-13-16(22)24-7-25-17(13)29/h2-5,7-8,11-12,14-15,20,30H,6,21,23H2,1H3,(H,27,31)(H,28,32)(H2,22,24,25)/t11-,12-,14+,15-,20+/m0/s1

InChIKey

LGAOORIHIAYOND-KZOCLIRJSA-N

Compound name

(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydrazinecarbonyl)-4-hydroxyoxolan-3-yl]-3-(4-methoxyphenyl)propanamide

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]+	472.20516	203.2
[M+Na]+	494.18710	207.1
[M-H]-	470.19060	209.5
[M+NH4]+	489.23170	206.1
[M+K]+	510.16104	205.6
[M+H-H2O]+	454.19514	193.0
[M+HCOO]-	516.19608	220.7
[M+CH3COO]-	530.21173	247.2
[M+Na-2H]-	492.17255	202.4
[M]+	471.19733	202.2
[M]-	471.19843	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.20516

203.2

[M+Na]+

494.18710

207.1

[M-H]-

470.19060

209.5

[M+NH4]+

489.23170

206.1

[M+K]+

510.16104

205.6

[M+H-H2O]+

454.19514

193.0

[M+HCOO]-

516.19608

220.7

[M+CH3COO]-

530.21173

247.2

[M+Na-2H]-

492.17255

202.4

[M]+

471.19733

202.2

[M]-

471.19843

202.2

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

Schembl10886428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe