CID 465910

Chembl138203

Structural Information

Molecular Formula
C28H22Cl2N4O8
SMILES
COC1C(OC(C(C1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)N(C5=O)NC=O)CO
InChI
InChI=1S/C28H22Cl2N4O8/c1-41-25-14(8-35)42-28(24(38)23(25)37)33-21-11(5-3-7-13(21)30)16-18-17(26(39)34(27(18)40)31-9-36)15-10-4-2-6-12(29)19(10)32-20(15)22(16)33/h2-7,9,14,23-25,28,32,35,37-38H,8H2,1H3,(H,31,36)
InChIKey
YTYRYHWWTVEUID-UHFFFAOYSA-N
Compound name
N-[5,21-dichloro-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-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-13-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.0815 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.08878 235.6
[M+Na]+ 635.07072 247.5
[M-H]- 611.07422 242.0
[M+NH4]+ 630.11532 242.3
[M+K]+ 651.04466 243.0
[M+H-H2O]+ 595.07876 231.0
[M+HCOO]- 657.07970 236.1
[M+CH3COO]- 671.09535 241.9
[M+Na-2H]- 633.05617 230.9
[M]+ 612.08095 247.5
[M]- 612.08205 247.5
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.