CID 170454560

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

Structural Information

Molecular Formula
C22H24N2O8
SMILES
C[C@@]1([C@H]2C[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/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13,15,25,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,15-,21+,22-/m0/s1
InChIKey
FRIDWDPNPZWDGV-MBZXOATESA-N
Compound name
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.15326 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.160536 195.8
[M+Na]+ 467.142478 203.1
[M-H]- 443.145984 197.1
[M+NH4]+ 462.187083 209.2
[M+K]+ 483.116418 201.6
[M+H-H2O]+ 427.150520 190.6
[M+HCOO]- 489.151461 203.5
[M+CH3COO]- 503.167111 239.4
[M+Na-2H]- 465.127926 196.4
[M]+ 444.15271142 194.6
[M]- 444.15380858 194.6
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.