PubChemLite - Apadenoson (C23H30N6O6)

Structural Information

Molecular Formula

SMILES

CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CCC4CCC(CC4)C(=O)OC)N)O)O

InChI

InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22+/m0/s1

InChIKey

FLEVIENZILQUKB-DMJMAAGCSA-N

Compound name

methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate

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]+	487.22998	211.1
[M+Na]+	509.21192	216.3
[M-H]-	485.21542	210.8
[M+NH4]+	504.25652	212.6
[M+K]+	525.18586	211.1
[M+H-H2O]+	469.21996	194.8
[M+HCOO]-	531.22090	215.5
[M+CH3COO]-	545.23655	240.9
[M+Na-2H]-	507.19737	203.5
[M]+	486.22215	203.8
[M]-	486.22325	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.22998

211.1

[M+Na]+

509.21192

216.3

[M-H]-

485.21542

210.8

[M+NH4]+

504.25652

212.6

[M+K]+

525.18586

211.1

[M+H-H2O]+

469.21996

194.8

[M+HCOO]-

531.22090

215.5

[M+CH3COO]-

545.23655

240.9

[M+Na-2H]-

507.19737

203.5

[M]+

486.22215

203.8

[M]-

486.22325

203.8

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

Apadenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe