PubChemLite - Isopentenyl-atp (C15H24N5O13P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

InChIKey

OPLVZTYVQUWKHB-SDBHATRESA-N

Compound name

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen 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]+	576.06563	209.6
[M+Na]+	598.04757	215.1
[M+NH4]+	593.09217	211.1
[M+K]+	614.02151	213.1
[M-H]-	574.05107	204.8
[M+Na-2H]-	596.03302	207.2
[M]+	575.05780	208.9
[M]-	575.05890	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.06563

209.6

[M+Na]+

598.04757

215.1

[M+NH4]+

593.09217

211.1

[M+K]+

614.02151

213.1

[M-H]-

574.05107

204.8

[M+Na-2H]-

596.03302

207.2

[M]+

575.05780

208.9

[M]-

575.05890

208.9

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

Isopentenyl-atp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe