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
1
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]+ 839.38618 266.3
[M+Na]+ 861.36812 258.0
[M-H]- 837.37162 261.8
[M+NH4]+ 856.41272 261.7
[M+K]+ 877.34206 258.9
[M+H-H2O]+ 821.37616 253.8
[M+HCOO]- 883.37710 260.9
[M+CH3COO]- 897.39275 260.0
[M+Na-2H]- 859.35357 257.7
[M]+ 838.37835 261.1
[M]- 838.37945 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.