PubChemLite - 3'(3adamanthylthioureido)-3'dt (C21H30N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C21H30N4O4S/c1-11-9-25(20(28)23-18(11)27)17-5-15(16(10-26)29-17)22-19(30)24-21-6-12-2-13(7-21)4-14(3-12)8-21/h9,12-17,26H,2-8,10H2,1H3,(H2,22,24,30)(H,23,27,28)/t12?,13?,14?,15-,16+,17+,21?/m0/s1

InChIKey

IQEZABZYUXIOMC-YOMYUQHKSA-N

Compound name

1-(1-adamantyl)-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]+	435.20608	188.6
[M+Na]+	457.18802	189.3
[M-H]-	433.19152	184.3
[M+NH4]+	452.23262	201.8
[M+K]+	473.16196	186.3
[M+H-H2O]+	417.19606	182.2
[M+HCOO]-	479.19700	185.1
[M+CH3COO]-	493.21265	192.7
[M+Na-2H]-	455.17347	194.4
[M]+	434.19825	189.9
[M]-	434.19935	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.20608

188.6

[M+Na]+

457.18802

189.3

[M-H]-

433.19152

184.3

[M+NH4]+

452.23262

201.8

[M+K]+

473.16196

186.3

[M+H-H2O]+

417.19606

182.2

[M+HCOO]-

479.19700

185.1

[M+CH3COO]-

493.21265

192.7

[M+Na-2H]-

455.17347

194.4

[M]+

434.19825

189.9

[M]-

434.19935

189.9

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

3'(3adamanthylthioureido)-3'dt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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