CID 54726726

Chebi:133012

Structural Information

Molecular Formula
C22H22N2O9
SMILES
C[C@]1(C2=C(C(=CC=C2)O)C(=O)C3=C1[C@@H]([C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O
InChI
InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,28,30,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1
InChIKey
XHRMTTNFUDTWLZ-VIWJHOEESA-N
Compound name
(4S,4aR,5R,6R,12aR)-4-(dimethylamino)-1,5,6,10,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

458.13254 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13982 198.2
[M+Na]+ 481.12176 205.7
[M+NH4]+ 476.16636 203.5
[M+K]+ 497.09570 201.2
[M-H]- 457.12526 196.9
[M+Na-2H]- 479.10721 197.6
[M]+ 458.13199 198.5
[M]- 458.13309 198.5
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

patents stripe