CID 5311070

Dihydrexidine

Structural Information

Molecular Formula

C₁₇H₁₇NO₂

SMILES

C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=CC=CC=C34)O)O

InChI

InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1

InChIKey

BGOQGUHWXBGXJW-YOEHRIQHSA-N

Compound name

(6aS,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 108
References: 1559
Patents: 267.12592 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.13320	159.0
[M+Na]+	290.11514	166.1
[M-H]-	266.11864	159.5
[M+NH4]+	285.15974	175.2
[M+K]+	306.08908	159.2
[M+H-H2O]+	250.12318	151.5
[M+HCOO]-	312.12412	170.2
[M+CH3COO]-	326.13977	168.5
[M+Na-2H]-	288.10059	165.2
[M]+	267.12537	153.1
[M]-	267.12647	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe