CID 5481673

Chembl448564

Structural Information

Molecular Formula
C45H36Cl4N6O10
SMILES
CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC=CC6=C5NC=C6C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)N)C(=O)O
InChI
InChI=1S/C45H36Cl4N6O10/c1-55-32(45(63)64)9-18-5-7-23(8-6-18)65-33-16-19-10-26(38(33)56)25-4-2-3-24-22(17-51-37(24)25)15-31(50)41(59)52-35(20-11-27(46)39(57)28(47)12-20)42(60)53-34(19)43(61)54-36(44(55)62)21-13-29(48)40(58)30(49)14-21/h2-8,10-14,16-17,31-32,34-36,51,56-58H,9,15,50H2,1H3,(H,52,59)(H,53,60)(H,54,61)(H,63,64)/t31-,32+,34-,35-,36-/m1/s1
InChIKey
ITEJDHVEYLBYQP-DDFLMXQMSA-N
Compound name
(18R,21R,24R,27R,30S)-18-amino-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentazahexacyclo[30.2.2.13,7.05,24.08,13.012,16]heptatriaconta-1(34),3,5,7(37),8,10,12,15,32,35-decaene-30-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

960.1247 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.13198 254.6
[M+Na]+ 983.11392 264.9
[M-H]- 959.11742 249.4
[M+NH4]+ 978.15852 256.2
[M+K]+ 999.08786 246.0
[M+H-H2O]+ 943.12196 236.3
[M+HCOO]- 1005.1229 257.5
[M+CH3COO]- 1019.1386 260.3
[M+Na-2H]- 981.09937 256.7
[M]+ 960.12415 272.9
[M]- 960.12525 272.9
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.