CID 476556

Dichloro-(3-chloro-2-oxo-propyl)-[(3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl][?]dione

Structural Information

Molecular Formula
C30H24Cl3N3O8
SMILES
CO[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)N(C5=O)CC(=O)CCl)CO
InChI
InChI=1S/C30H24Cl3N3O8/c1-43-27-16(10-37)44-30(26(40)25(27)39)36-23-13(5-3-7-15(23)33)18-20-19(28(41)35(29(20)42)9-11(38)8-31)17-12-4-2-6-14(32)21(12)34-22(17)24(18)36/h2-7,16,25-27,30,34,37,39-40H,8-10H2,1H3/t16-,25-,26-,27-,30?/m1/s1
InChIKey
JUTNRTDWECYBAG-BCKDCBAQSA-N
Compound name
5,21-dichloro-13-(3-chloro-2-oxopropyl)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.0629 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.07018 243.4
[M+Na]+ 682.05212 254.8
[M-H]- 658.05562 248.4
[M+NH4]+ 677.09672 248.9
[M+K]+ 698.02606 250.7
[M+H-H2O]+ 642.06016 239.2
[M+HCOO]- 704.06110 236.8
[M+CH3COO]- 718.07675 248.4
[M+Na-2H]- 680.03757 235.3
[M]+ 659.06235 256.0
[M]- 659.06345 256.0
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.