PubChemLite - (2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooctan-3-ylsulfanylmethyl)oxolane-3,4-diol (C18H31N7O3S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC(CCCCCN)CCN)O)O)N

InChI

InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1

InChIKey

YETXSQDQSWLLJR-JJPFLPBXSA-N

Compound name

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooctan-3-ylsulfanylmethyl)oxolane-3,4-diol

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]+	426.22820	196.1
[M+Na]+	448.21014	201.7
[M-H]-	424.21364	196.3
[M+NH4]+	443.25474	202.5
[M+K]+	464.18408	196.9
[M+H-H2O]+	408.21818	188.0
[M+HCOO]-	470.21912	206.3
[M+CH3COO]-	484.23477	229.3
[M+Na-2H]-	446.19559	192.1
[M]+	425.22037	198.1
[M]-	425.22147	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.22820

196.1

[M+Na]+

448.21014

201.7

[M-H]-

424.21364

196.3

[M+NH4]+

443.25474

202.5

[M+K]+

464.18408

196.9

[M+H-H2O]+

408.21818

188.0

[M+HCOO]-

470.21912

206.3

[M+CH3COO]-

484.23477

229.3

[M+Na-2H]-

446.19559

192.1

[M]+

425.22037

198.1

[M]-

425.22147

198.1

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

(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(1,8-diaminooctan-3-ylsulfanylmethyl)oxolane-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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