Ns00117541 (C16H22N4O7)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC2=C(C=NN2C(=C1)N)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H22N4O7/c1-2-3-4-7-5-9(17)20-14(19-7)8(6-18-20)26-16-12(23)10(21)11(22)13(27-16)15(24)25/h5-6,10-13,16,21-23H,2-4,17H2,1H3,(H,24,25)/t10-,11-,12+,13-,16?/m0/s1

InChIKey

NAPXVXNTXNDHFC-PACLMXLRSA-N

Compound name

(2S,3S,4S,5R)-6-(7-amino-5-butylpyrazolo[1,5-a]pyrimidin-3-yl)oxy-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]+	383.156106	188.0
[M+Na]+	405.138048	195.1
[M-H]-	381.141554	187.9
[M+NH4]+	400.182653	194.3
[M+K]+	421.111988	192.5
[M+H-H2O]+	365.146090	179.7
[M+HCOO]-	427.147031	199.0
[M+CH3COO]-	441.162681	215.6
[M+Na-2H]-	403.123496	186.4
[M]+	382.14828142	189.4
[M]-	382.14937858	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.156106

188.0

[M+Na]+

405.138048

195.1

[M-H]-

381.141554

187.9

[M+NH4]+

400.182653

194.3

[M+K]+

421.111988

192.5

[M+H-H2O]+

365.146090

179.7

[M+HCOO]-

427.147031

199.0

[M+CH3COO]-

441.162681

215.6

[M+Na-2H]-

403.123496

186.4

[M]+

382.14828142

189.4

[M]-

382.14937858

189.4

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

Ns00117541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe