CID 16371

Methyl 11-acetyloxy-13-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Structural Information

Molecular Formula
C46H56N4O10
SMILES
CCC1=CCN2CCC34C2C1C(C(C3N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C=O)(C(=O)OC)O)OC(=O)C
InChI
InChI=1S/C46H56N4O10/c1-7-28-13-17-49-18-15-44-31-19-32(35(57-4)20-34(31)50(25-51)40(44)46(56,42(54)59-6)39(60-26(3)52)36(28)38(44)49)45(41(53)58-5)22-27-21-43(55,8-2)24-48(23-27)16-14-30-29-11-9-10-12-33(29)47-37(30)45/h9-13,19-20,25,27,36,38-40,47,55-56H,7-8,14-18,21-24H2,1-6H3
InChIKey
CUHADAXSOLDFNC-UHFFFAOYSA-N
Compound name
methyl 11-acetyloxy-13-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-8-formyl-10-hydroxy-5-methoxy-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

824.39966 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.406936 265.4
[M+Na]+ 847.388878 256.2
[M-H]- 823.392384 260.6
[M+NH4]+ 842.433483 260.5
[M+K]+ 863.362818 257.6
[M+H-H2O]+ 807.396920 252.8
[M+HCOO]- 869.397861 259.7
[M+CH3COO]- 883.413511 258.8
[M+Na-2H]- 845.374326 256.6
[M]+ 824.39911142 259.9
[M]- 824.40020858 259.9
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.