PubChemLite - 3'-(3-cyclohexylthioureido)-3'-dt (C17H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC3CCCCC3

InChI

InChI=1S/C17H26N4O4S/c1-10-8-21(17(24)20-15(10)23)14-7-12(13(9-22)25-14)19-16(26)18-11-5-3-2-4-6-11/h8,11-14,22H,2-7,9H2,1H3,(H2,18,19,26)(H,20,23,24)/t12-,13+,14+/m0/s1

InChIKey

BBEOSZJWCKFTTB-BFHYXJOUSA-N

Compound name

1-cyclohexyl-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]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]+	383.17476	189.6
[M+Na]+	405.15670	193.3
[M-H]-	381.16020	194.1
[M+NH4]+	400.20130	197.5
[M+K]+	421.13064	188.5
[M+H-H2O]+	365.16474	181.3
[M+HCOO]-	427.16568	198.8
[M+CH3COO]-	441.18133	215.9
[M+Na-2H]-	403.14215	185.7
[M]+	382.16693	184.8
[M]-	382.16803	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.17476

189.6

[M+Na]+

405.15670

193.3

[M-H]-

381.16020

194.1

[M+NH4]+

400.20130

197.5

[M+K]+

421.13064

188.5

[M+H-H2O]+

365.16474

181.3

[M+HCOO]-

427.16568

198.8

[M+CH3COO]-

441.18133

215.9

[M+Na-2H]-

403.14215

185.7

[M]+

382.16693

184.8

[M]-

382.16803

184.8

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

3'-(3-cyclohexylthioureido)-3'-dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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