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

1
Patents

402.13147 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13875 192.9
[M+Na]+ 425.12069 200.0
[M-H]- 401.12419 194.9
[M+NH4]+ 420.16529 201.0
[M+K]+ 441.09463 196.9
[M+H-H2O]+ 385.12873 185.6
[M+HCOO]- 447.12967 199.4
[M+CH3COO]- 461.14532 218.6
[M+Na-2H]- 423.10614 191.7
[M]+ 402.13092 191.4
[M]- 402.13202 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe