CID 15582573

Chrysaloin

Structural Information

Molecular Formula

C₂₁H₂₂O₈

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=CC=C3O

InChI

InChI=1S/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3

InChIKey

RZCVGOHQLRNJKQ-UHFFFAOYSA-N

Compound name

1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 402.13147 Da
Monoisotopic Mass: 1.1
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]+	403.138746	192.9
[M+Na]+	425.120688	200.0
[M-H]-	401.124194	194.9
[M+NH4]+	420.165293	201.0
[M+K]+	441.094628	196.9
[M+H-H2O]+	385.128730	185.6
[M+HCOO]-	447.129671	199.4
[M+CH3COO]-	461.145321	218.6
[M+Na-2H]-	423.106136	191.7
[M]+	402.13092142	191.4
[M]-	402.13201858	191.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe