CID 54722249

(4s,4ar,5s,5ar,6r,12ar)-4-(dimethylamino)-1,5,9,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC(=C4O)O)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H24N2O9/c1-6-7-4-5-8(25)15(26)10(7)16(27)11-9(6)17(28)13-14(24(2)3)18(29)12(21(23)32)20(31)22(13,33)19(11)30/h4-6,9,13-14,17,25-28,31,33H,1-3H3,(H2,23,32)/t6-,9+,13+,14-,17-,22-/m0/s1
InChIKey
UANZWKIQCXKXAC-PLYBKPSTSA-N
Compound name
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,9,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 201.5
[M+Na]+ 483.137418 208.5
[M-H]- 459.140924 201.1
[M+NH4]+ 478.182023 211.3
[M+K]+ 499.111358 207.6
[M+H-H2O]+ 443.145460 196.3
[M+HCOO]- 505.146401 207.5
[M+CH3COO]- 519.162051 242.5
[M+Na-2H]- 481.122866 199.6
[M]+ 460.14765142 200.9
[M]- 460.14874858 200.9
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.