PubChemLite - Ns00117804 (C16H22N4O6)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=CC=NN2C(=C1)NC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H22N4O6/c1-2-3-4-8-7-10(20-9(18-8)5-6-17-20)19-15-13(23)11(21)12(22)14(26-15)16(24)25/h5-7,11-15,19,21-23H,2-4H2,1H3,(H,24,25)/t11-,12-,13+,14-,15?/m0/s1

InChIKey

XXAPJWZTOWUCJN-OFBDQPAMSA-N

Compound name

(2S,3S,4S,5R)-6-[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3,4,5-trihydroxyoxane-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]+	367.16121	184.6
[M+Na]+	389.14315	191.2
[M-H]-	365.14665	184.5
[M+NH4]+	384.18775	191.6
[M+K]+	405.11709	187.9
[M+H-H2O]+	349.15119	176.2
[M+HCOO]-	411.15213	196.1
[M+CH3COO]-	425.16778	211.9
[M+Na-2H]-	387.12860	184.5
[M]+	366.15338	185.1
[M]-	366.15448	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.16121

184.6

[M+Na]+

389.14315

191.2

[M-H]-

365.14665

184.5

[M+NH4]+

384.18775

191.6

[M+K]+

405.11709

187.9

[M+H-H2O]+

349.15119

176.2

[M+HCOO]-

411.15213

196.1

[M+CH3COO]-

425.16778

211.9

[M+Na-2H]-

387.12860

184.5

[M]+

366.15338

185.1

[M]-

366.15448

185.1

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

Ns00117804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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