CID 170454119

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

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@]1(C2=C(C(=CC=C2)O)C(=C3C1(C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O)O
InChI
InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)11(8)15(26)13-18(29)22(33)9(7-21(13,20)32)14(24(2)3)16(27)12(17(22)28)19(23)30/h4-6,9,14,25-26,28,31-33H,7H2,1-3H3,(H2,23,30)/t9-,14-,20+,21?,22+/m0/s1
InChIKey
ADVITYSAKFUYOK-GNKOIZAFSA-N
Compound name
(4S,4aS,6R,12aR)-4-(dimethylamino)-1,5a,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 199.6
[M+Na]+ 483.137418 207.7
[M-H]- 459.140924 198.9
[M+NH4]+ 478.182023 213.1
[M+K]+ 499.111358 206.8
[M+H-H2O]+ 443.145460 195.4
[M+HCOO]- 505.146401 205.6
[M+CH3COO]- 519.162051 238.4
[M+Na-2H]- 481.122866 202.3
[M]+ 460.14765142 199.6
[M]- 460.14874858 199.6
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.