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]+	367.161206	184.6
[M+Na]+	389.143148	191.2
[M-H]-	365.146654	184.5
[M+NH4]+	384.187753	191.6
[M+K]+	405.117088	187.9
[M+H-H2O]+	349.151190	176.2
[M+HCOO]-	411.152131	196.1
[M+CH3COO]-	425.167781	211.9
[M+Na-2H]-	387.128596	184.5
[M]+	366.15338142	185.1
[M]-	366.15447858	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.161206

184.6

[M+Na]+

389.143148

191.2

[M-H]-

365.146654

184.5

[M+NH4]+

384.187753

191.6

[M+K]+

405.117088

187.9

[M+H-H2O]+

349.151190

176.2

[M+HCOO]-

411.152131

196.1

[M+CH3COO]-

425.167781

211.9

[M+Na-2H]-

387.128596

184.5

[M]+

366.15338142

185.1

[M]-

366.15447858

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

Patent stripe