CID 22052859

1,21-heneicosanediol

Structural Information

Molecular Formula
C21H44O2
SMILES
C(CCCCCCCCCCO)CCCCCCCCCCO
InChI
InChI=1S/C21H44O2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h22-23H,1-21H2
InChIKey
YDIUKXTYXBWRIP-UHFFFAOYSA-N
Compound name
henicosane-1,21-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

337
Patents

328.33414 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.341416 193.2
[M+Na]+ 351.323358 193.2
[M-H]- 327.326864 187.6
[M+NH4]+ 346.367963 206.0
[M+K]+ 367.297298 188.2
[M+H-H2O]+ 311.331400 186.0
[M+HCOO]- 373.332341 209.4
[M+CH3COO]- 387.347991 210.9
[M+Na-2H]- 349.308806 191.2
[M]+ 328.33359142 199.2
[M]- 328.33468858 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe