CID 170455446

(4s,4as,5ar,12ar)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methylidene-3,5,12-trioxo-4a,5a-dihydro-4h-tetracene-2-carboxamide

Structural Information

Molecular Formula
C22H20N2O8
SMILES
CN(C)[C@H]1[C@@H]2C(=O)[C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O
InChI
InChI=1S/C22H20N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,25-26,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,22+/m1/s1
InChIKey
PERBKCSRKNPPKT-YEOCEFCVSA-N
Compound name
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methylidene-3,5,12-trioxo-4a,5a-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.12198 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.129256 195.1
[M+Na]+ 463.111198 203.1
[M-H]- 439.114704 197.1
[M+NH4]+ 458.155803 206.8
[M+K]+ 479.085138 200.8
[M+H-H2O]+ 423.119240 189.3
[M+HCOO]- 485.120181 204.5
[M+CH3COO]- 499.135831 240.4
[M+Na-2H]- 461.096646 194.3
[M]+ 440.12143142 194.4
[M]- 440.12252858 194.4
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.