CID 21582587

Chembl3544853

Structural Information

Molecular Formula
C46H54N4O11
SMILES
CCC(=O)C[C@@H]1C[C@@](C2=C(CCN(C1)C=O)C3=CC=CC=C3N2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI
InChI=1S/C46H54N4O11/c1-7-29(54)20-28-23-45(41(55)59-5,37-31(14-18-48(24-28)25-51)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)58-4)50(26-52)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(61-27(3)53)46(39,57)42(56)60-6/h9-13,15,21-22,25-26,28,38-40,47,57H,7-8,14,16-20,23-24H2,1-6H3/t28-,38+,39-,40-,43-,44-,45+,46+/m1/s1
InChIKey
DFUHOOBFVYTEFW-AGJHSZMPSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-8-formyl-4-[(5S,7S)-3-formyl-7-methoxycarbonyl-5-(2-oxobutyl)-1,2,4,5,6,8-hexahydroazonino[5,4-b]indol-7-yl]-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
2
Annotation Hits

0
References

0
Patents

838.3789 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.386176 266.3
[M+Na]+ 861.368118 258.0
[M-H]- 837.371624 261.8
[M+NH4]+ 856.412723 261.7
[M+K]+ 877.342058 258.9
[M+H-H2O]+ 821.376160 253.8
[M+HCOO]- 883.377101 260.9
[M+CH3COO]- 897.392751 260.0
[M+Na-2H]- 859.353566 257.7
[M]+ 838.37835142 261.1
[M]- 838.37944858 261.1
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.