CID 174864

Cypripedin

Structural Information

Molecular Formula

C₁₆H₁₂O₅

SMILES

COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O

InChI

InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3

InChIKey

BMYGDZTYQFCHKI-UHFFFAOYSA-N

Compound name

7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 49
Patents: 284.06848 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]+	285.075756	158.5
[M+Na]+	307.057698	169.6
[M-H]-	283.061204	163.8
[M+NH4]+	302.102303	176.5
[M+K]+	323.031638	166.2
[M+H-H2O]+	267.065740	151.9
[M+HCOO]-	329.066681	178.5
[M+CH3COO]-	343.082331	201.8
[M+Na-2H]-	305.043146	164.1
[M]+	284.06793142	163.3
[M]-	284.06902858	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe