CID 5747714

3'-desamino-3'-dimethylformamidinerubomycin 13-cyclohexylidenehydrazone hydrochloride

Structural Information

Molecular Formula
C36H44N4O9
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/N=C6CCCCC6)/C)O)N=CN(C)C)O
InChI
InChI=1S/C36H44N4O9/c1-18-31(41)23(37-17-40(3)4)14-26(48-18)49-25-16-36(46,19(2)38-39-20-10-7-6-8-11-20)15-22-28(25)35(45)30-29(33(22)43)32(42)21-12-9-13-24(47-5)27(21)34(30)44/h9,12-13,17-18,23,25-26,31,41,43,45-46H,6-8,10-11,14-16H2,1-5H3/b37-17?,38-19+
InChIKey
HLNADUBOXQZBFL-UYJSTFHRSA-N
Compound name
N'-[6-[[3-[(E)-N-(cyclohexylideneamino)-C-methylcarbonimidoyl]-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.31085 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.31813 256.2
[M+Na]+ 699.30007 256.9
[M+NH4]+ 694.34467 257.1
[M+K]+ 715.27401 258.4
[M-H]- 675.30357 251.0
[M+Na-2H]- 697.28552 274.3
[M]+ 676.31030 255.4
[M]- 676.31140 255.4
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.