CID 476554

[(3r,4s,5s,6r)-2-[dichloro(dioxo)[?]yl]-4-hydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C29H23Cl2N3O8
SMILES
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](OC1N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO)OC)O
InChI
InChI=1S/C29H23Cl2N3O8/c1-10(36)41-26-24(37)25(40-2)15(9-35)42-29(26)34-22-12(6-4-8-14(22)31)17-19-18(27(38)33-28(19)39)16-11-5-3-7-13(30)20(11)32-21(16)23(17)34/h3-8,15,24-26,29,32,35,37H,9H2,1-2H3,(H,33,38,39)/t15-,24+,25-,26-,29?/m1/s1
InChIKey
DJEHIHYFWKWDGG-GNEHGJPCSA-N
Compound name
[(3R,4S,5S,6R)-2-(5,21-dichloro-12,14-dioxo-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-nonaen-3-yl)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.08624 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.09352 236.1
[M+Na]+ 634.07546 247.5
[M-H]- 610.07896 242.2
[M+NH4]+ 629.12006 243.0
[M+K]+ 650.04940 243.0
[M+H-H2O]+ 594.08350 231.5
[M+HCOO]- 656.08444 234.5
[M+CH3COO]- 670.10009 242.2
[M+Na-2H]- 632.06091 229.4
[M]+ 611.08569 247.7
[M]- 611.08679 247.7
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.