CID 469261

Dichloro-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]-dimethyl-[?]dione

Structural Information

Molecular Formula
C29H25Cl2N3O7
SMILES
CN1C2=C(C=CC=C2Cl)C3=C4C(=C5C6=C(C(=CC=C6)Cl)N(C5=C31)C7C(C(C(C(O7)CO)OC)O)O)C(=O)N(C4=O)C
InChI
InChI=1S/C29H25Cl2N3O7/c1-32-20-11(6-4-8-13(20)30)16-18-19(28(39)33(2)27(18)38)17-12-7-5-9-14(31)21(12)34(23(17)22(16)32)29-25(37)24(36)26(40-3)15(10-35)41-29/h4-9,15,24-26,29,35-37H,10H2,1-3H3
InChIKey
MPVYKSPETVLKLL-UHFFFAOYSA-N
Compound name
5,21-dichloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13,23-dimethyl-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

597.10693 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.11421 241.3
[M+Na]+ 620.09615 255.1
[M-H]- 596.09965 248.7
[M+NH4]+ 615.14075 249.9
[M+K]+ 636.07009 249.9
[M+H-H2O]+ 580.10419 236.2
[M+HCOO]- 642.10513 241.3
[M+CH3COO]- 656.12078 248.3
[M+Na-2H]- 618.08160 233.3
[M]+ 597.10638 254.7
[M]- 597.10748 254.7
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.