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]+ 326.211476 178.4
[M+Na]+ 348.193418 181.4
[M-H]- 324.196924 178.7
[M+NH4]+ 343.238023 194.1
[M+K]+ 364.167358 175.7
[M+H-H2O]+ 308.201460 171.2
[M+HCOO]- 370.202401 189.0
[M+CH3COO]- 384.218051 212.3
[M+Na-2H]- 346.178866 184.8
[M]+ 325.20365142 175.8
[M]- 325.20474858 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.