CID 134694173

Bcp10541

Structural Information

Molecular Formula
C46H55N3O8
SMILES
CCC1=C[C@@H]2CC(C1)CC3=C([C@](C2)(C4=C(C=C5C(=C4)[C@]67CCN8[C@H]6[C@@](C=CC8)([C@H]([C@@]([C@@H]7N5C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC9=CC=CC=C39
InChI
InChI=1S/C46H55N3O8/c1-8-27-19-28-21-29(20-27)25-45(41(51)55-6,37-31(22-28)30-13-10-11-14-34(30)47-37)33-23-32-35(24-36(33)54-5)48(4)39-44(32)16-18-49-17-12-15-43(9-2,38(44)49)40(57-26(3)50)46(39,53)42(52)56-7/h10-15,20,23-24,28-29,38-40,47,53H,8-9,16-19,21-22,25H2,1-7H3/t28?,29-,38+,39-,40-,43-,44-,45+,46+/m1/s1
InChIKey
SLTZYCMULAASKG-XTQDTVSDSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-10-azatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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

2910
References

0
Patents

777.3989 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.40618 275.4
[M+Na]+ 800.38812 276.4
[M-H]- 776.39162 275.9
[M+NH4]+ 795.43272 278.0
[M+K]+ 816.36206 273.9
[M+H-H2O]+ 760.39616 266.8
[M+HCOO]- 822.39710 269.8
[M+CH3COO]- 836.41275 270.3
[M+Na-2H]- 798.37357 282.3
[M]+ 777.39835 275.1
[M]- 777.39945 275.1
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.