PubChemLite - N-[(2s,3r)-2-[(aminocarbonyl)amino]-3-hydroxy-1-oxobutyl]adenosine (C15H21N7O7)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)N)O

InChI

InChI=1S/C15H21N7O7/c1-5(24)7(20-15(16)28)13(27)21-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2H2,1H3,(H3,16,20,28)(H,17,18,21,27)/t5-,6-,7+,9-,10-,14-/m1/s1

InChIKey

GYCVHQYQICRFAX-CKTDUXNWSA-N

Compound name

(2S,3R)-2-(carbamoylamino)-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-hydroxybutanamide

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]+	412.15752	189.8
[M+Na]+	434.13946	192.7
[M+NH4]+	429.18406	189.2
[M+K]+	450.11340	199.9
[M-H]-	410.14296	187.5
[M+Na-2H]-	432.12491	186.8
[M]+	411.14969	188.3
[M]-	411.15079	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.15752

189.8

[M+Na]+

434.13946

192.7

[M+NH4]+

429.18406

189.2

[M+K]+

450.11340

199.9

[M-H]-

410.14296

187.5

[M+Na-2H]-

432.12491

186.8

[M]+

411.14969

188.3

[M]-

411.15079

188.3

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

N-[(2s,3r)-2-[(aminocarbonyl)amino]-3-hydroxy-1-oxobutyl]adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe