CID 56841094

Brn 0605169

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]+ 823.39128 281.1
[M+Na]+ 845.37322 289.9
[M-H]- 821.37672 278.9
[M+NH4]+ 840.41782 282.6
[M+K]+ 861.34716 273.6
[M+H-H2O]+ 805.38126 259.4
[M+HCOO]- 867.38220 283.4
[M+CH3COO]- 881.39785 286.1
[M+Na-2H]- 843.35867 278.6
[M]+ 822.38345 295.9
[M]- 822.38455 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.