CID 442514

Hematoxylin

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O

InChI

InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

InChIKey

WZUVPPKBWHMQCE-XJKSGUPXSA-N

Compound name

(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6389
References: 123627
Patents: 302.07904 Da
Monoisotopic Mass: 1.2
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]+	303.08632	164.4
[M+Na]+	325.06826	176.1
[M+NH4]+	320.11286	173.2
[M+K]+	341.04220	172.0
[M-H]-	301.07176	166.1
[M+Na-2H]-	323.05371	166.1
[M]+	302.07849	166.5
[M]-	302.07959	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe