PubChemLite - N6-isopentenyl-adenosine-5'-monophosphate (C15H24N5O7P)

Structural Information

Molecular Formula

SMILES

CC(C)CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

InChI

InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

InChIKey

GZJXCRHEMLAMRA-SDBHATRESA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

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]+	418.14861	194.2
[M+Na]+	440.13055	198.8
[M-H]-	416.13405	192.4
[M+NH4]+	435.17515	199.6
[M+K]+	456.10449	198.3
[M+H-H2O]+	400.13859	184.1
[M+HCOO]-	462.13953	210.1
[M+CH3COO]-	476.15518	219.7
[M+Na-2H]-	438.11600	191.8
[M]+	417.14078	197.2
[M]-	417.14188	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.14861

194.2

[M+Na]+

440.13055

198.8

[M-H]-

416.13405

192.4

[M+NH4]+

435.17515

199.6

[M+K]+

456.10449

198.3

[M+H-H2O]+

400.13859

184.1

[M+HCOO]-

462.13953

210.1

[M+CH3COO]-

476.15518

219.7

[M+Na-2H]-

438.11600

191.8

[M]+

417.14078

197.2

[M]-

417.14188

197.2

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

N6-isopentenyl-adenosine-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe