CID 170454553

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

Structural Information

Molecular Formula
C21H22N2O9
SMILES
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC)O)O
InChI
InChI=1S/C21H22N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(20)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,11-13,16,23-25,27,29,31-32H,1-2H3,(H2,22,30)/t11-,12-,13+,16+,20-,21+/m1/s1
InChIKey
FPZGHVQFWFQVFK-ZLLMOTFPSA-N
Compound name
(4S,4aR,5S,5aR,6S,12aR)-1,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.13254 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.139816 197.6
[M+Na]+ 469.121758 205.5
[M-H]- 445.125264 195.9
[M+NH4]+ 464.166363 209.3
[M+K]+ 485.095698 203.3
[M+H-H2O]+ 429.129800 192.9
[M+HCOO]- 491.130741 203.4
[M+CH3COO]- 505.146391 235.0
[M+Na-2H]- 467.107206 199.1
[M]+ 446.13199142 195.9
[M]- 446.13308858 195.9
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.