CID 6850899

Ruboxyl

Structural Information

Molecular Formula
C36H46N4O10
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/N=C6CC(N(C(C6)(C)C)O)(C)C)/C)O)N)O
InChI
InChI=1S/C36H46N4O10/c1-16-29(41)21(37)11-24(49-16)50-23-15-36(46,17(2)38-39-18-12-34(3,4)40(47)35(5,6)13-18)14-20-26(23)33(45)28-27(31(20)43)30(42)19-9-8-10-22(48-7)25(19)32(28)44/h8-10,16,21,23-24,29,41,43,45-47H,11-15,37H2,1-7H3/b38-17+/t16-,21-,23-,24-,29+,36-/m0/s1
InChIKey
PTBPQBZWBIRISO-IAGVQPJWSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(E)-N-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ylidene)amino]-C-methylcarbonimidoyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

8277
Patents

694.3214 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.32868 252.9
[M+Na]+ 717.31062 258.0
[M-H]- 693.31412 248.6
[M+NH4]+ 712.35522 254.4
[M+K]+ 733.28456 247.8
[M+H-H2O]+ 677.31866 240.4
[M+HCOO]- 739.31960 256.0
[M+CH3COO]- 753.33525 259.6
[M+Na-2H]- 715.29607 279.1
[M]+ 694.32085 269.4
[M]- 694.32195 269.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.