PubChemLite - 2-amino-4-[5-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethylsulfanyl]-butyric acid methyl ester (C16H23N5O5S)

Structural Information

Molecular Formula

SMILES

COC(=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/C16H23N5O5S/c1-25-16(24)9(17)3-5-27-6-10-11(22)12(23)15(26-10)21-4-2-8-13(18)19-7-20-14(8)21/h2,4,7,9-12,15,22-23H,3,5-6,17H2,1H3,(H2,18,19,20)/t9?,10-,11-,12-,15-/m1/s1

InChIKey

YCOVPXDZYIFYBB-GVZMZIMISA-N

Compound name

methyl 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]+	398.14928	189.5
[M+Na]+	420.13122	196.1
[M-H]-	396.13472	191.7
[M+NH4]+	415.17582	198.5
[M+K]+	436.10516	193.4
[M+H-H2O]+	380.13926	182.6
[M+HCOO]-	442.14020	200.5
[M+CH3COO]-	456.15585	220.0
[M+Na-2H]-	418.11667	185.6
[M]+	397.14145	193.2
[M]-	397.14255	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.14928

189.5

[M+Na]+

420.13122

196.1

[M-H]-

396.13472

191.7

[M+NH4]+

415.17582

198.5

[M+K]+

436.10516

193.4

[M+H-H2O]+

380.13926

182.6

[M+HCOO]-

442.14020

200.5

[M+CH3COO]-

456.15585

220.0

[M+Na-2H]-

418.11667

185.6

[M]+

397.14145

193.2

[M]-

397.14255

193.2

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 methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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