CID 3041979

Brn 0721632

Structural Information

Molecular Formula
C27H43N3O2
SMILES
CCC(C)C1CC2C3C4(CC(C1C4O)N2CC(CN(CC)CC)O)C5=CC=CC=C5N3C
InChI
InChI=1S/C27H43N3O2/c1-6-17(4)19-13-22-25-27(20-11-9-10-12-21(20)28(25)5)14-23(24(19)26(27)32)30(22)16-18(31)15-29(7-2)8-3/h9-12,17-19,22-26,31-32H,6-8,13-16H2,1-5H3
InChIKey
NLERWUCYFTTXAR-UHFFFAOYSA-N
Compound name
14-butan-2-yl-16-[3-(diethylamino)-2-hydroxypropyl]-3-methyl-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.33554 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.34282 212.4
[M+Na]+ 464.32476 218.5
[M+NH4]+ 459.36936 221.1
[M+K]+ 480.29870 214.1
[M-H]- 440.32826 211.7
[M+Na-2H]- 462.31021 207.4
[M]+ 441.33499 212.9
[M]- 441.33609 212.9
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.