PubChemLite - 2-methylthio-n6-isopentenyl-adenosine-5'-monophosphate (C16H26N5O7PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

InChIKey

LCHGAOHLDYRACA-SDBHATRESA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbutylamino)-2-methylsulfanylpurin-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]+	464.13634	201.9
[M+Na]+	486.11828	206.9
[M-H]-	462.12178	200.3
[M+NH4]+	481.16288	206.5
[M+K]+	502.09222	205.7
[M+H-H2O]+	446.12632	193.3
[M+HCOO]-	508.12726	213.5
[M+CH3COO]-	522.14291	227.3
[M+Na-2H]-	484.10373	197.4
[M]+	463.12851	207.9
[M]-	463.12961	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.13634

201.9

[M+Na]+

486.11828

206.9

[M-H]-

462.12178

200.3

[M+NH4]+

481.16288

206.5

[M+K]+

502.09222

205.7

[M+H-H2O]+

446.12632

193.3

[M+HCOO]-

508.12726

213.5

[M+CH3COO]-

522.14291

227.3

[M+Na-2H]-

484.10373

197.4

[M]+

463.12851

207.9

[M]-

463.12961

207.9

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

2-methylthio-n6-isopentenyl-adenosine-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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