PubChemLite - 9-[2-[bis(6-methylheptoxy)phosphorylmethoxy]ethyl]-n6-cyclopropyl-purine-2,6-diamine (C27H49N6O4P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCOP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)OCCCCCC(C)C

InChI

InChI=1S/C27H49N6O4P/c1-21(2)11-7-5-9-16-36-38(34,37-17-10-6-8-12-22(3)4)20-35-18-15-33-19-29-24-25(30-23-13-14-23)31-27(28)32-26(24)33/h19,21-23H,5-18,20H2,1-4H3,(H3,28,30,31,32)

InChIKey

FTODJIJPVUTTDG-UHFFFAOYSA-N

Compound name

9-[2-[bis(6-methylheptoxy)phosphorylmethoxy]ethyl]-6-N-cyclopropylpurine-2,6-diamine

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]+	553.36258	244.4
[M+Na]+	575.34452	246.6
[M-H]-	551.34802	244.2
[M+NH4]+	570.38912	241.9
[M+K]+	591.31846	240.2
[M+H-H2O]+	535.35256	231.4
[M+HCOO]-	597.35350	263.2
[M+CH3COO]-	611.36915	259.6
[M+Na-2H]-	573.32997	238.8
[M]+	552.35475	256.1
[M]-	552.35585	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.36258

244.4

[M+Na]+

575.34452

246.6

[M-H]-

551.34802

244.2

[M+NH4]+

570.38912

241.9

[M+K]+

591.31846

240.2

[M+H-H2O]+

535.35256

231.4

[M+HCOO]-

597.35350

263.2

[M+CH3COO]-

611.36915

259.6

[M+Na-2H]-

573.32997

238.8

[M]+

552.35475

256.1

[M]-

552.35585

256.1

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

9-[2-[bis(6-methylheptoxy)phosphorylmethoxy]ethyl]-n6-cyclopropyl-purine-2,6-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe