CID 90657378

(4s)-2-acetyl-3,4,8,10,11,12-hexahydroxy-1,4-dihydrotetracen-1-one

Structural Information

Molecular Formula
C20H14O8
SMILES
CC(=O)C1=C(C2=C(C=C3C=C4C=C(C=C(C4=C(C3=C2O)O)O)O)[C@@H](C1=O)O)O
InChI
InChI=1S/C20H14O8/c1-6(21)12-17(25)15-10(16(24)20(12)28)4-8-2-7-3-9(22)5-11(23)13(7)18(26)14(8)19(15)27/h2-5,16,22-27H,1H3/t16-/m0/s1
InChIKey
UXKKNKUINIYFDP-INIZCTEOSA-N
Compound name
(1S)-3-acetyl-1,4,5,6,7,9-hexahydroxy-1H-tetracen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

382.06888 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07616 182.9
[M+Na]+ 405.05810 193.6
[M-H]- 381.06160 183.4
[M+NH4]+ 400.10270 194.3
[M+K]+ 421.03204 189.6
[M+H-H2O]+ 365.06614 176.5
[M+HCOO]- 427.06708 193.5
[M+CH3COO]- 441.08273 216.0
[M+Na-2H]- 403.04355 184.8
[M]+ 382.06833 185.8
[M]- 382.06943 185.8
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

No patent data available for this compound.