CID 3009741

Dichloro-[(3s,4s,5s,6r)-3,4-dihydroxy-5,6-dimethoxy-tetrahydropyran-2-yl][?]dione

Structural Information

Molecular Formula
C27H21Cl2N3O7
SMILES
CO[C@H]1[C@H]([C@@H](C(O[C@H]1OC)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)O)O
InChI
InChI=1S/C27H21Cl2N3O7/c1-37-23-21(33)22(34)26(39-27(23)38-2)32-19-10(6-4-8-12(19)29)14-16-15(24(35)31-25(16)36)13-9-5-3-7-11(28)17(9)30-18(13)20(14)32/h3-8,21-23,26-27,30,33-34H,1-2H3,(H,31,35,36)/t21-,22-,23-,26?,27+/m0/s1
InChIKey
LZLJBXKLYTYJRW-GMKUQIPASA-N
Compound name
5,21-dichloro-3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-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

569.0757 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.08298 228.2
[M+Na]+ 592.06492 241.3
[M-H]- 568.06842 234.4
[M+NH4]+ 587.10952 237.0
[M+K]+ 608.03886 235.6
[M+H-H2O]+ 552.07296 223.3
[M+HCOO]- 614.07390 227.9
[M+CH3COO]- 628.08955 235.3
[M+Na-2H]- 590.05037 222.6
[M]+ 569.07515 239.1
[M]- 569.07625 239.1
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.