CID 149679

133550-87-5

Structural Information

Molecular Formula
C21H27NO2
SMILES
CC(CO)(CO)NCC1=C2CCCC3=C2C4=C(CCCC4=C1)C=C3
InChI
InChI=1S/C21H27NO2/c1-21(12-23,13-24)22-11-17-10-16-6-2-4-14-8-9-15-5-3-7-18(17)20(15)19(14)16/h8-10,22-24H,2-7,11-13H2,1H3
InChIKey
IIOIROZSDQTPDC-UHFFFAOYSA-N
Compound name
2-(1,2,3,6,7,8-hexahydropyren-4-ylmethylamino)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.2042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21148 177.5
[M+Na]+ 348.19342 188.7
[M+NH4]+ 343.23802 186.8
[M+K]+ 364.16736 180.7
[M-H]- 324.19692 180.1
[M+Na-2H]- 346.17887 179.9
[M]+ 325.20365 179.9
[M]- 325.20475 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.