CID 170455886

(4s,4as,5as,12ar)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,6,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

Structural Information

Molecular Formula
C21H19ClN2O8
SMILES
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(C4=C(C=CC(=C4C3=O)Cl)O)O)C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O
InChI
InChI=1S/C21H19ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14,25,27,30,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,21-/m0/s1
InChIKey
UVBQZGGKTXQFKB-DYKDXJIJSA-N
Compound name
(4S,4aS,5aS,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,6,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.083 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.090276 196.6
[M+Na]+ 485.072218 205.8
[M-H]- 461.075724 199.0
[M+NH4]+ 480.116823 208.8
[M+K]+ 501.046158 203.1
[M+H-H2O]+ 445.080260 192.5
[M+HCOO]- 507.081201 202.4
[M+CH3COO]- 521.096851 241.3
[M+Na-2H]- 483.057666 196.3
[M]+ 462.08245142 199.0
[M]- 462.08354858 199.0
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.