CID 170455656

(4s,4ar,5s,5ar,12as)-4-(dimethylamino)-1,5,10,11,12,12a-hexahydroxy-6-methylidene-3-oxo-4a,5,5a,12-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

Molecular Formula
C22H24N2O8
SMILES
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C([C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)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/h4-6,10,14-15,17,19,25-27,29-30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,19?,22+/m1/s1
InChIKey
RKBXPDZXYSDAPX-HBUQZYQXSA-N
Compound name
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-1,5,10,11,12,12a-hexahydroxy-6-methylidene-3-oxo-4a,5,5a,12-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.15326 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.160536 199.1
[M+Na]+ 467.142478 205.8
[M-H]- 443.145984 198.4
[M+NH4]+ 462.187083 209.5
[M+K]+ 483.116418 203.6
[M+H-H2O]+ 427.150520 193.8
[M+HCOO]- 489.151461 205.1
[M+CH3COO]- 503.167111 238.3
[M+Na-2H]- 465.127926 197.4
[M]+ 444.15271142 196.5
[M]- 444.15380858 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.