PubChemLite - 3'-(3-isoamylthioureido)-3'-dt (C16H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NCCC(C)C

InChI

InChI=1S/C16H26N4O4S/c1-9(2)4-5-17-15(25)18-11-6-13(24-12(11)8-21)20-7-10(3)14(22)19-16(20)23/h7,9,11-13,21H,4-6,8H2,1-3H3,(H2,17,18,25)(H,19,22,23)/t11-,12+,13+/m0/s1

InChIKey

FNXNNISKEKQHHJ-YNEHKIRRSA-N

Compound name

1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-(3-methylbutyl)thiourea

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]+	371.17476	188.8
[M+Na]+	393.15670	194.1
[M-H]-	369.16020	191.1
[M+NH4]+	388.20130	197.8
[M+K]+	409.13064	189.9
[M+H-H2O]+	353.16474	181.0
[M+HCOO]-	415.16568	200.0
[M+CH3COO]-	429.18133	216.4
[M+Na-2H]-	391.14215	184.4
[M]+	370.16693	189.4
[M]-	370.16803	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.17476

188.8

[M+Na]+

393.15670

194.1

[M-H]-

369.16020

191.1

[M+NH4]+

388.20130

197.8

[M+K]+

409.13064

189.9

[M+H-H2O]+

353.16474

181.0

[M+HCOO]-

415.16568

200.0

[M+CH3COO]-

429.18133

216.4

[M+Na-2H]-

391.14215

184.4

[M]+

370.16693

189.4

[M]-

370.16803

189.4

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

3'-(3-isoamylthioureido)-3'-dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe