CID 170455691

(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,8,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=C(C=C4O)O)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H24N2O9/c1-21(32)8-4-7(25)5-11(26)12(8)16(27)13-9(21)6-10-15(24(2)3)17(28)14(20(23)31)19(30)22(10,33)18(13)29/h4-5,9-10,15,25-27,30,32-33H,6H2,1-3H3,(H2,23,31)/t9-,10-,15-,21+,22-/m0/s1
InChIKey
RUEBENKEVUPPPQ-WESIUVDSSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,8,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 200.5
[M+Na]+ 483.137418 208.0
[M-H]- 459.140924 199.9
[M+NH4]+ 478.182023 212.1
[M+K]+ 499.111358 207.1
[M+H-H2O]+ 443.145460 195.8
[M+HCOO]- 505.146401 206.5
[M+CH3COO]- 519.162051 240.5
[M+Na-2H]- 481.122866 200.9
[M]+ 460.14765142 200.1
[M]- 460.14874858 200.1
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.