CID 28397

Dimepheptanol

Structural Information

Molecular Formula

C₂₁H₂₉NO

SMILES

CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O

InChI

InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3

InChIKey

QIRAYNIFEOXSPW-UHFFFAOYSA-N

Compound name

6-(dimethylamino)-4,4-diphenylheptan-3-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 420
References: 7276
Patents: 311.2249 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

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]+	312.23218	179.0
[M+Na]+	334.21412	181.2
[M-H]-	310.21762	184.4
[M+NH4]+	329.25872	192.7
[M+K]+	350.18806	178.2
[M+H-H2O]+	294.22216	170.8
[M+HCOO]-	356.22310	197.6
[M+CH3COO]-	370.23875	212.8
[M+Na-2H]-	332.19957	180.8
[M]+	311.22435	178.9
[M]-	311.22545	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe