CID 54681622

3596-32-5

Structural Information

Molecular Formula
C22H21ClN2O7
SMILES
CN(C)C1C2CC3C(=C)C4=C(C(=CC=C4)O)C(=O)C3(C(=O)C2(C(=C(C1=O)C(=O)N)O)O)Cl
InChI
InChI=1S/C22H21ClN2O7/c1-8-9-5-4-6-12(26)13(9)17(28)21(23)10(8)7-11-15(25(2)3)16(27)14(19(24)30)18(29)22(11,32)20(21)31/h4-6,10-11,15,26,29,32H,1,7H2,2-3H3,(H2,24,30)
InChIKey
YFBUKDCTMVDVKE-UHFFFAOYSA-N
Compound name
11a-chloro-4-(dimethylamino)-1,10,12a-trihydroxy-6-methylidene-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.10373 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11101 196.2
[M+Na]+ 483.09295 205.5
[M-H]- 459.09645 199.1
[M+NH4]+ 478.13755 210.9
[M+K]+ 499.06689 201.7
[M+H-H2O]+ 443.10099 192.4
[M+HCOO]- 505.10193 201.7
[M+CH3COO]- 519.11758 241.2
[M+Na-2H]- 481.07840 196.8
[M]+ 460.10318 197.1
[M]- 460.10428 197.1
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.