PubChemLite - Evodenoson (C23H29N7O6)

Structural Information

Molecular Formula

SMILES

COC(=O)N1CCC(CC1)CC#CC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NC5CC5)O)O)N

InChI

InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1

InChIKey

SQJXTUJMBYVDBB-RQXXJAGISA-N

Compound name

methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-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]+	500.22521	216.7
[M+Na]+	522.20715	225.1
[M+NH4]+	517.25175	216.1
[M+K]+	538.18109	224.2
[M-H]-	498.21065	217.6
[M+Na-2H]-	520.19260	215.8
[M]+	499.21738	217.8
[M]-	499.21848	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22521

216.7

[M+Na]+

522.20715

225.1

[M+NH4]+

517.25175

216.1

[M+K]+

538.18109

224.2

[M-H]-

498.21065

217.6

[M+Na-2H]-

520.19260

215.8

[M]+

499.21738

217.8

[M]-

499.21848

217.8

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

Evodenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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