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 178.4
[M+Na]+ 348.19342 181.4
[M-H]- 324.19692 178.7
[M+NH4]+ 343.23802 194.1
[M+K]+ 364.16736 175.7
[M+H-H2O]+ 308.20146 171.2
[M+HCOO]- 370.20240 189.0
[M+CH3COO]- 384.21805 212.3
[M+Na-2H]- 346.17887 184.8
[M]+ 325.20365 175.8
[M]- 325.20475 175.8
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.