CID 468758

Chembl295132

Structural Information

Molecular Formula
C28H23Cl2N3O7
SMILES
CN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5C7C(C(C(C(O7)CO)OC)O)O)C(=CC=C6)Cl
InChI
InChI=1S/C28H23Cl2N3O7/c1-32-26(37)17-15-10-5-3-7-12(29)19(10)31-20(15)22-16(18(17)27(32)38)11-6-4-8-13(30)21(11)33(22)28-24(36)23(35)25(39-2)14(9-34)40-28/h3-8,14,23-25,28,31,34-36H,9H2,1-2H3
InChIKey
IDJBSIHZPGRCAI-UHFFFAOYSA-N
Compound name
5,21-dichloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-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

3
References

0
Patents

583.0913 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.09858 234.4
[M+Na]+ 606.08052 247.6
[M-H]- 582.08402 240.7
[M+NH4]+ 601.12512 242.8
[M+K]+ 622.05446 242.0
[M+H-H2O]+ 566.08856 229.6
[M+HCOO]- 628.08950 233.6
[M+CH3COO]- 642.10515 241.2
[M+Na-2H]- 604.06597 227.5
[M]+ 583.09075 245.8
[M]- 583.09185 245.8
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.