CID 170455031

(4s,4as,5ar,6r,12ar)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,5,12-trioxo-4,4a,5a,6-tetrahydrotetracene-2-carboxamide

Structural Information

Molecular Formula
C22H22N2O8
SMILES
C[C@@H]1[C@H]2C(=O)[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C
InChI
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,25-26,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,22-/m0/s1
InChIKey
KVKDJLUKDFSJFJ-FMHKSMHUSA-N
Compound name
(4S,4aS,5aR,6R,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,5,12-trioxo-4,4a,5a,6-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.1376 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.144876 196.5
[M+Na]+ 465.126818 204.2
[M-H]- 441.130324 198.5
[M+NH4]+ 460.171423 208.3
[M+K]+ 481.100758 202.6
[M+H-H2O]+ 425.134860 190.6
[M+HCOO]- 487.135801 205.7
[M+CH3COO]- 501.151451 240.9
[M+Na-2H]- 463.112266 195.7
[M]+ 442.13705142 196.5
[M]- 442.13814858 196.5
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.