CID 31783

Wr 33063

Structural Information

Molecular Formula
C30H42BrNO
SMILES
CCCCCCCN(CCCCCCC)CC(C1=CC2=CC=CC=C2C3=C1C=CC(=C3)Br)O
InChI
InChI=1S/C30H42BrNO/c1-3-5-7-9-13-19-32(20-14-10-8-6-4-2)23-30(33)29-21-24-15-11-12-16-26(24)28-22-25(31)17-18-27(28)29/h11-12,15-18,21-22,30,33H,3-10,13-14,19-20,23H2,1-2H3
InChIKey
BWNCHMAKZSGSMP-UHFFFAOYSA-N
Compound name
1-(6-bromophenanthren-9-yl)-2-(diheptylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

511.245 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.25228 230.0
[M+Na]+ 534.23422 235.0
[M-H]- 510.23772 235.0
[M+NH4]+ 529.27882 241.9
[M+K]+ 550.20816 220.6
[M+H-H2O]+ 494.24226 225.7
[M+HCOO]- 556.24320 244.4
[M+CH3COO]- 570.25885 246.1
[M+Na-2H]- 532.21967 229.7
[M]+ 511.24445 253.7
[M]- 511.24555 253.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.