PubChemLite - 2-amino-4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid isopropyl ester (C18H27N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C(CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC3=C(N=CN=C32)N)O)O)N

InChI

InChI=1S/C18H27N5O5S/c1-9(2)27-18(26)11(19)4-6-29-7-12-13(24)14(25)17(28-12)23-5-3-10-15(20)21-8-22-16(10)23/h3,5,8-9,11-14,17,24-25H,4,6-7,19H2,1-2H3,(H2,20,21,22)/t11?,12-,13-,14-,17-/m1/s1

InChIKey

CUISBYJUBBRLGB-OJUGKFCDSA-N

Compound name

propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate

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]+	426.18056	198.4
[M+Na]+	448.16250	203.7
[M-H]-	424.16600	200.4
[M+NH4]+	443.20710	206.2
[M+K]+	464.13644	201.3
[M+H-H2O]+	408.17054	191.5
[M+HCOO]-	470.17148	207.7
[M+CH3COO]-	484.18713	226.7
[M+Na-2H]-	446.14795	192.8
[M]+	425.17273	202.3
[M]-	425.17383	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.18056

198.4

[M+Na]+

448.16250

203.7

[M-H]-

424.16600

200.4

[M+NH4]+

443.20710

206.2

[M+K]+

464.13644

201.3

[M+H-H2O]+

408.17054

191.5

[M+HCOO]-

470.17148

207.7

[M+CH3COO]-

484.18713

226.7

[M+Na-2H]-

446.14795

192.8

[M]+

425.17273

202.3

[M]-

425.17383

202.3

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

2-amino-4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid isopropyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe