CID 170455272

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

Structural Information

Molecular Formula
C22H22N2O8
SMILES
CN(C)[C@H]1[C@@H]2[C@H]([C@H]3C(C(=O)C4=C(C3=C)C=CC=C4O)C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O
InChI
InChI=1S/C22H22N2O8/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/h4-6,10,12,14-15,17,25,27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,12?,14-,15+,17+,22+/m1/s1
InChIKey
NLHROOUFHCQKOW-QUZFXMQPSA-N
Compound name
(4S,4aR,5S,5aS,12aR)-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methylidene-3,11,12-trioxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.1376 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.144876 195.4
[M+Na]+ 465.126818 202.5
[M-H]- 441.130324 196.9
[M+NH4]+ 460.171423 207.0
[M+K]+ 481.100758 200.3
[M+H-H2O]+ 425.134860 189.8
[M+HCOO]- 487.135801 203.3
[M+CH3COO]- 501.151451 240.9
[M+Na-2H]- 463.112266 193.9
[M]+ 442.13705142 193.3
[M]- 442.13814858 193.3
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.