CID 56841094

Refchem:1092965

Structural Information

Molecular Formula
C46H54N4O10
SMILES
CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)C56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O
InChI
InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44?,45-,46-/m0/s1
InChIKey
KLFYPJRLOIHTCM-KKILOKFGSA-N
Compound name
methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.384 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.391276 281.1
[M+Na]+ 845.373218 289.9
[M-H]- 821.376724 278.9
[M+NH4]+ 840.417823 282.6
[M+K]+ 861.347158 273.6
[M+H-H2O]+ 805.381260 259.4
[M+HCOO]- 867.382201 283.4
[M+CH3COO]- 881.397851 286.1
[M+Na-2H]- 843.358666 278.6
[M]+ 822.38345142 295.9
[M]- 822.38454858 295.9
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.