CID 5276366

Chembl267584

Structural Information

Molecular Formula
C46H39Cl2N7O16
SMILES
C1=CC2=C(C=C1[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@@H]3C4=CC(=C(C(=C4)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC3=O)O)C(=O)O)O)Cl)O)O2)CC(=O)N)N)O)Cl
InChI
InChI=1S/C46H39Cl2N7O16/c47-22-8-16-2-5-27(22)70-29-10-18-11-30(40(29)62)71-28-6-3-17(9-23(28)48)39(61)37-45(67)54-36(46(68)69)21-12-19(56)13-26(58)32(21)20-7-15(1-4-25(20)57)34(43(65)55-37)53-44(66)35(18)52-41(63)24(14-31(49)59)51-42(64)33(50)38(16)60/h1-13,24,33-39,56-58,60-62H,14,50H2,(H2,49,59)(H,51,64)(H,52,63)(H,53,66)(H,54,67)(H,55,65)(H,68,69)/t24-,33+,34+,35+,36-,37-,38+,39+/m0/s1
InChIKey
KHGMBDIMFQFZDJ-VEAGTWJTSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1015.18304 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.1903 277.9
[M+Na]+ 1038.1723 289.1
[M-H]- 1014.1758 273.9
[M+NH4]+ 1033.2169 279.8
[M+K]+ 1054.1462 270.3
[M+H-H2O]+ 998.18030 266.0
[M+HCOO]- 1060.1812 280.6
[M+CH3COO]- 1074.1969 282.4
[M+Na-2H]- 1036.1577 280.2
[M]+ 1015.1825 290.3
[M]- 1015.1836 290.3
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.