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 261.6
[M+Na]+ 699.30007 264.8
[M-H]- 675.30357 258.4
[M+NH4]+ 694.34467 263.2
[M+K]+ 715.27401 259.1
[M+H-H2O]+ 659.30811 241.7
[M+HCOO]- 721.30905 264.6
[M+CH3COO]- 735.32470 294.5
[M+Na-2H]- 697.28552 290.1
[M]+ 676.31030 282.0
[M]- 676.31140 282.0
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.