PubChemLite - 3'f5dihexnme-ddu (C22H38FN3O4)

Structural Information

Molecular Formula

SMILES

CCCCCCN(CCCCCC)CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F

InChI

InChI=1S/C22H38FN3O4/c1-3-5-7-9-11-25(12-10-8-6-4-2)14-17-15-26(22(29)24-21(17)28)20-13-18(23)19(16-27)30-20/h15,18-20,27H,3-14,16H2,1-2H3,(H,24,28,29)/t18-,19+,20+/m0/s1

InChIKey

JGAHGCBDKNCNMM-XUVXKRRUSA-N

Compound name

5-[(dihexylamino)methyl]-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	428.29192	207.4
[M+Na]+	450.27386	211.3
[M-H]-	426.27736	208.3
[M+NH4]+	445.31846	214.4
[M+K]+	466.24780	207.1
[M+H-H2O]+	410.28190	196.8
[M+HCOO]-	472.28284	221.8
[M+CH3COO]-	486.29849	230.9
[M+Na-2H]-	448.25931	202.3
[M]+	427.28409	210.7
[M]-	427.28519	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.29192

207.4

[M+Na]+

450.27386

211.3

[M-H]-

426.27736

208.3

[M+NH4]+

445.31846

214.4

[M+K]+

466.24780

207.1

[M+H-H2O]+

410.28190

196.8

[M+HCOO]-

472.28284

221.8

[M+CH3COO]-

486.29849

230.9

[M+Na-2H]-

448.25931

202.3

[M]+

427.28409

210.7

[M]-

427.28519

210.7

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

3'f5dihexnme-ddu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe