PubChemLite - Alkasar-18 (C27H49N3O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)/t22-,24-,25+,26-/m1/s1

InChIKey

HQHQCEKUGWOYPS-URBBEOKESA-N

Compound name

1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(octadecylamino)pyrimidin-2-one

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]+	496.37450	227.6
[M+Na]+	518.35644	228.0
[M-H]-	494.35994	226.2
[M+NH4]+	513.40104	230.4
[M+K]+	534.33038	222.5
[M+H-H2O]+	478.36448	217.1
[M+HCOO]-	540.36542	239.3
[M+CH3COO]-	554.38107	240.3
[M+Na-2H]-	516.34189	221.4
[M]+	495.36667	232.8
[M]-	495.36777	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.37450

227.6

[M+Na]+

518.35644

228.0

[M-H]-

494.35994

226.2

[M+NH4]+

513.40104

230.4

[M+K]+

534.33038

222.5

[M+H-H2O]+

478.36448

217.1

[M+HCOO]-

540.36542

239.3

[M+CH3COO]-

554.38107

240.3

[M+Na-2H]-

516.34189

221.4

[M]+

495.36667

232.8

[M]-

495.36777

232.8

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

Alkasar-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe