PubChemLite - Schembl10887652 (C16H24N10O5)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O)N

InChI

InChI=1S/C16H24N10O5/c17-6(2-1-3-21-16(19)20)13(28)25-7-9(27)14(31-10(7)15(29)30)26-5-24-8-11(18)22-4-23-12(8)26/h4-7,9-10,14,27H,1-3,17H2,(H,25,28)(H,29,30)(H2,18,22,23)(H4,19,20,21)/t6-,7-,9+,10-,14+/m0/s1

InChIKey

VVOYNEDBKSOVCM-UOSZRHOASA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]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]+	437.20038	194.3
[M+Na]+	459.18232	212.9
[M-H]-	435.18582	203.7
[M+NH4]+	454.22692	211.8
[M+K]+	475.15626	197.1
[M+H-H2O]+	419.19036	184.6
[M+HCOO]-	481.19130	213.6
[M+CH3COO]-	495.20695	243.9
[M+Na-2H]-	457.16777	224.6
[M]+	436.19255	232.8
[M]-	436.19365	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20038

194.3

[M+Na]+

459.18232

212.9

[M-H]-

435.18582

203.7

[M+NH4]+

454.22692

211.8

[M+K]+

475.15626

197.1

[M+H-H2O]+

419.19036

184.6

[M+HCOO]-

481.19130

213.6

[M+CH3COO]-

495.20695

243.9

[M+Na-2H]-

457.16777

224.6

[M]+

436.19255

232.8

[M]-

436.19365

232.8

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

Schembl10887652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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