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

116
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

patents stripe