PubChemLite - Schembl10886521 (C22H26N8O7)

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)O)N3C=NC4=C(N=CN=C43)N)O)NC(=O)CN

InChI

InChI=1S/C22H26N8O7/c1-36-11-4-2-10(3-5-11)6-12(28-13(31)7-23)20(33)29-14-16(32)21(37-17(14)22(34)35)30-9-27-15-18(24)25-8-26-19(15)30/h2-5,8-9,12,14,16-17,21,32H,6-7,23H2,1H3,(H,28,31)(H,29,33)(H,34,35)(H2,24,25,26)/t12-,14-,16+,17-,21+/m0/s1

InChIKey

YWSKHJOVAKYLIB-YVNDKEDPSA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-methoxyphenyl)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]+	515.19972	212.0
[M+Na]+	537.18166	214.4
[M-H]-	513.18516	217.2
[M+NH4]+	532.22626	212.5
[M+K]+	553.15560	214.0
[M+H-H2O]+	497.18970	202.2
[M+HCOO]-	559.19064	226.4
[M+CH3COO]-	573.20629	251.1
[M+Na-2H]-	535.16711	230.8
[M]+	514.19189	242.4
[M]-	514.19299	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19972

212.0

[M+Na]+

537.18166

214.4

[M-H]-

513.18516

217.2

[M+NH4]+

532.22626

212.5

[M+K]+

553.15560

214.0

[M+H-H2O]+

497.18970

202.2

[M+HCOO]-

559.19064

226.4

[M+CH3COO]-

573.20629

251.1

[M+Na-2H]-

535.16711

230.8

[M]+

514.19189

242.4

[M]-

514.19299

242.4

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

Schembl10886521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe