PubChemLite - S-adenosyl-1,8-diamino-3-thiooctane (C18H29N7O3S)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS/C(=C\CN)/CCCCCN)O)O)N

InChI

InChI=1S/C18H29N7O3S/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/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-20H2,(H2,21,22,23)/b11-5-/t12-,14-,15-,18-/m1/s1

InChIKey

SUUGLGYBZXSJAA-TWOLTSLPSA-N

Compound name

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[(Z)-1,8-diaminooct-2-en-3-yl]sulfanylmethyl]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]+	424.21254	196.8
[M+Na]+	446.19448	202.7
[M-H]-	422.19798	197.0
[M+NH4]+	441.23908	203.2
[M+K]+	462.16842	197.2
[M+H-H2O]+	406.20252	188.6
[M+HCOO]-	468.20346	207.1
[M+CH3COO]-	482.21911	228.1
[M+Na-2H]-	444.17993	192.6
[M]+	423.20471	197.9
[M]-	423.20581	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.21254

196.8

[M+Na]+

446.19448

202.7

[M-H]-

422.19798

197.0

[M+NH4]+

441.23908

203.2

[M+K]+

462.16842

197.2

[M+H-H2O]+

406.20252

188.6

[M+HCOO]-

468.20346

207.1

[M+CH3COO]-

482.21911

228.1

[M+Na-2H]-

444.17993

192.6

[M]+

423.20471

197.9

[M]-

423.20581

197.9

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

S-adenosyl-1,8-diamino-3-thiooctane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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