CID 172054308

Methyl (1r,1's,7's,11'r,12r,16r,17s,18r,22r,24's,25'r)-18-hydroxy-19'-methoxy-9'-oxo-spiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2(7),3,5,9-tetraene-17,15'-8-oxa-3,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate

Structural Information

Molecular Formula
C43H48N4O7
SMILES
COC1=CC=CC2=C1N3C[C@@]4(CC5[C@H]3[C@]26CNC7[C@H]6[C@@]8(C5)CC(=O)O[C@H]8CC7)[C@H]9[C@@]1(CCO9)CC(=C2[C@@]3([C@H]1N([C@@H]4O)CC3)C1=CC=CC=C1N2)C(=O)OC
InChI
InChI=1S/C43H48N4O7/c1-51-28-9-5-7-25-31(28)47-21-41(17-22-16-40-19-30(48)54-29(40)11-10-27-32(40)43(25,20-44-27)34(22)47)37-39(13-15-53-37)18-23(35(49)52-2)33-42(12-14-46(36(39)42)38(41)50)24-6-3-4-8-26(24)45-33/h3-9,22,27,29,32,34,36-38,44-45,50H,10-21H2,1-2H3/t22?,27?,29-,32-,34-,36-,37+,38+,39-,40-,41-,42-,43+/m0/s1
InChIKey
WGJPKABENDFWQA-IVEHFOHQSA-N
Compound name
methyl (1R,1'S,7'S,11'R,12R,16R,17S,18R,22R,24'S,25'R)-18-hydroxy-19'-methoxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-3,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.3523 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.35958 293.6
[M+Na]+ 755.34152 297.0
[M-H]- 731.34502 290.4
[M+NH4]+ 750.38612 294.6
[M+K]+ 771.31546 306.4
[M+H-H2O]+ 715.34956 284.4
[M+HCOO]- 777.35050 295.0
[M+CH3COO]- 791.36615 297.1
[M+Na-2H]- 753.32697 281.6
[M]+ 732.35175 298.6
[M]- 732.35285 298.6
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.