CID 127242

3'-desamino-3'-dimethylformamidine rubomycin

Structural Information

Molecular Formula
C30H34N2O10
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(=O)C)O)N=CN(C)C)O
InChI
InChI=1S/C30H34N2O10/c1-13-25(34)17(31-12-32(3)4)9-20(41-13)42-19-11-30(39,14(2)33)10-16-22(19)29(38)24-23(27(16)36)26(35)15-7-6-8-18(40-5)21(15)28(24)37/h6-8,12-13,17,19-20,25,34,36,38-39H,9-11H2,1-5H3/t13-,17-,19-,20-,25+,30-/m0/s1
InChIKey
PLCOEGCLZKLYFV-IIVDXZBSSA-N
Compound name
N'-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-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

1
References

0
Patents

582.2214 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.22868 232.8
[M+Na]+ 605.21062 236.5
[M-H]- 581.21412 238.6
[M+NH4]+ 600.25522 237.4
[M+K]+ 621.18456 238.1
[M+H-H2O]+ 565.21866 223.3
[M+HCOO]- 627.21960 238.7
[M+CH3COO]- 641.23525 269.7
[M+Na-2H]- 603.19607 230.8
[M]+ 582.22085 236.3
[M]- 582.22195 236.3
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.