PubChemLite - 1674364-87-4 (C15H23N7O4S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10-,11-,14-/m1/s1

InChIKey

CACMCLIHCDTJHL-IDTAVKCVSA-N

Compound name

1-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-ethylurea

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]+	398.16051	187.8
[M+Na]+	420.14245	194.8
[M-H]-	396.14595	189.5
[M+NH4]+	415.18705	195.7
[M+K]+	436.11639	191.1
[M+H-H2O]+	380.15049	180.0
[M+HCOO]-	442.15143	200.4
[M+CH3COO]-	456.16708	221.9
[M+Na-2H]-	418.12790	187.0
[M]+	397.15268	191.1
[M]-	397.15378	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.16051

187.8

[M+Na]+

420.14245

194.8

[M-H]-

396.14595

189.5

[M+NH4]+

415.18705

195.7

[M+K]+

436.11639

191.1

[M+H-H2O]+

380.15049

180.0

[M+HCOO]-

442.15143

200.4

[M+CH3COO]-

456.16708

221.9

[M+Na-2H]-

418.12790

187.0

[M]+

397.15268

191.1

[M]-

397.15378

191.1

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

1674364-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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