PubChemLite - Isopentenyladenosine-5'-diphosphate (C15H23N5O10P2)

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)O)O)O)C

InChI

InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

InChIKey

VXMXKDAHJURHEN-SDBHATRESA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methyl 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]+	496.09928	206.1
[M+Na]+	518.08122	207.5
[M-H]-	494.08472	201.9
[M+NH4]+	513.12582	207.1
[M+K]+	534.05516	209.7
[M+H-H2O]+	478.08926	194.4
[M+HCOO]-	540.09020	223.8
[M+CH3COO]-	554.10585	230.7
[M+Na-2H]-	516.06667	198.8
[M]+	495.09145	208.7
[M]-	495.09255	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.09928

206.1

[M+Na]+

518.08122

207.5

[M-H]-

494.08472

201.9

[M+NH4]+

513.12582

207.1

[M+K]+

534.05516

209.7

[M+H-H2O]+

478.08926

194.4

[M+HCOO]-

540.09020

223.8

[M+CH3COO]-

554.10585

230.7

[M+Na-2H]-

516.06667

198.8

[M]+

495.09145

208.7

[M]-

495.09255

208.7

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

Isopentenyladenosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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