CID 172054572

Methyl (1r,1's,7's,11'r,12r,13's,16s,17s,22r,24'r,25's)-24'-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(C[C@H]5[C@]3([C@]26CNC7[C@H]6[C@@]8(C5)CC(=O)O[C@H]8CC7)O)CN9CC[C@@]12[C@@H]9[C@@]3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC
InChI
InChI=1S/C43H48N4O7/c1-51-29-9-5-7-26-32(29)47-22-38(16-23-17-40-19-31(48)54-30(40)11-10-28-33(40)42(26,20-44-28)43(23,47)50)21-46-14-12-41-25-6-3-4-8-27(25)45-34(41)24(35(49)52-2)18-39(36(41)46)13-15-53-37(38)39/h3-9,23,28,30,33,36-37,44-45,50H,10-22H2,1-2H3/t23-,28?,30+,33+,36+,37+,38+,39+,40+,41+,42-,43-/m1/s1
InChIKey
MUCHSVPWQISKGI-JZDQASFOSA-N
Compound name
methyl (1R,1'S,7'S,11'R,12R,13'S,16S,17S,22R,24'R,25'S)-24'-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.35958 296.4
[M+Na]+ 755.34152 299.5
[M-H]- 731.34502 293.5
[M+NH4]+ 750.38612 297.3
[M+K]+ 771.31546 307.8
[M+H-H2O]+ 715.34956 286.9
[M+HCOO]- 777.35050 297.6
[M+CH3COO]- 791.36615 299.6
[M+Na-2H]- 753.32697 284.1
[M]+ 732.35175 300.9
[M]- 732.35285 300.9
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.