CID 9588998

3'-desamino-3'-dimethylformamidinerubomycin 13-(5''-oxypentylidene-2'')hydrazone hydrochloride

Structural Information

Molecular Formula
C35H44N4O10
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/N=C(\C)/CCCO)/C)O)N=CN(C)C)O
InChI
InChI=1S/C35H44N4O10/c1-17(9-8-12-40)37-38-19(3)35(46)14-21-27(24(15-35)49-25-13-22(36-16-39(4)5)30(41)18(2)48-25)34(45)29-28(32(21)43)31(42)20-10-7-11-23(47-6)26(20)33(29)44/h7,10-11,16,18,22,24-25,30,40-41,43,45-46H,8-9,12-15H2,1-6H3/b36-16?,37-17+,38-19+
InChIKey
PQTFLORIGIOVEC-OJKDDRGQSA-N
Compound name
N'-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-[(E)-N-[(E)-5-hydroxypentan-2-ylideneamino]-C-methylcarbonimidoyl]-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.3057 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.31298 257.7
[M+Na]+ 703.29492 261.0
[M-H]- 679.29842 255.6
[M+NH4]+ 698.33952 259.8
[M+K]+ 719.26886 254.6
[M+H-H2O]+ 663.30296 244.6
[M+HCOO]- 725.30390 261.2
[M+CH3COO]- 739.31955 295.7
[M+Na-2H]- 701.28037 287.4
[M]+ 680.30515 279.5
[M]- 680.30625 279.5
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

No patent data available for this compound.