CID 54699045

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

Structural Information

Molecular Formula
C22H24N2O8
SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H24N2O8/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/h4-7,10,12,14-15,17,25,27,30,32H,1-3H3,(H2,23,31)/t7-,10+,12?,14+,15-,17-,22-/m0/s1
InChIKey
ZNZTUYDJYWNRJY-ADKITNHQSA-N
Compound name
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.15326 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.160536 196.8
[M+Na]+ 467.142478 203.7
[M-H]- 443.145984 198.3
[M+NH4]+ 462.187083 208.4
[M+K]+ 483.116418 202.1
[M+H-H2O]+ 427.150520 191.2
[M+HCOO]- 489.151461 204.6
[M+CH3COO]- 503.167111 241.4
[M+Na-2H]- 465.127926 195.2
[M]+ 444.15271142 195.4
[M]- 444.15380858 195.4
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

No patent data available for this compound.