CID 361434

Nsc624458

Structural Information

Molecular Formula
C19H22N2O2
SMILES
CC1=CC2=C(C=C1CO)N3CC4=C(C=C(C(=C4)C)CO)N(C2)C3
InChI
InChI=1S/C19H22N2O2/c1-12-3-14-7-20-11-21(18(14)5-16(12)9-22)8-15-4-13(2)17(10-23)6-19(15)20/h3-6,22-23H,7-11H2,1-2H3
InChIKey
MDFGJFPJYPULNN-UHFFFAOYSA-N
Compound name
[12-(hydroxymethyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 176.0
[M+Na]+ 333.15734 184.5
[M-H]- 309.16084 175.3
[M+NH4]+ 328.20194 190.9
[M+K]+ 349.13128 177.9
[M+H-H2O]+ 293.16538 167.4
[M+HCOO]- 355.16632 186.2
[M+CH3COO]- 369.18197 184.9
[M+Na-2H]- 331.14279 180.7
[M]+ 310.16757 175.6
[M]- 310.16867 175.6
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.