CID 54675782

Chebi:133697

Structural Information

Molecular Formula
C20H18N2O7
SMILES
CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N)O)O
InChI
InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-24,27,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1
InChIKey
IBTVIYOZSFOEBW-OWYOPICZSA-N
Compound name
(4S,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

398.1114 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.11868 188.2
[M+Na]+ 421.10062 197.7
[M+NH4]+ 416.14522 193.9
[M+K]+ 437.07456 193.0
[M-H]- 397.10412 188.5
[M+Na-2H]- 419.08607 187.7
[M]+ 398.11085 189.2
[M]- 398.11195 189.2
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.