CID 172054607

Methyl (1r,1's,7's,11'r,13's,16s,17s,22r,24's,25'r)-19'-methoxyspiro[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
C43H50N4O5
SMILES
COC1=CC=CC2=C1N3C[C@]4(C[C@H]5[C@H]3[C@]26CNC7[C@H]6[C@@]8(C5)CCO[C@H]8CC7)CN9CC[C@@]12[C@@H]9C3([C@H]4OCC3)CC(=C1NC1=CC=CC=C21)C(=O)OC
InChI
InChI=1S/C43H50N4O5/c1-49-30-9-5-7-27-32(30)47-23-39(18-24-19-40-13-16-51-31(40)11-10-29-33(40)43(27,21-44-29)35(24)47)22-46-15-12-42-26-6-3-4-8-28(26)45-34(42)25(36(48)50-2)20-41(37(42)46)14-17-52-38(39)41/h3-9,24,29,31,33,35,37-38,44-45H,10-23H2,1-2H3/t24-,29?,31+,33+,35+,37+,38+,39+,40-,41?,42+,43-/m1/s1
InChIKey
NLEYFONUXDQJOW-DRHZXJRPSA-N
Compound name
methyl (1R,1'S,7'S,11'R,13'S,16S,17S,22R,24'S,25'R)-19'-methoxyspiro[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

702.3781 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.38538 197.1
[M+Na]+ 725.36732 197.6
[M-H]- 701.37082 203.7
[M+NH4]+ 720.41192 211.7
[M+K]+ 741.34126 191.4
[M+H-H2O]+ 685.37536 183.0
[M+HCOO]- 747.37630 185.8
[M+CH3COO]- 761.39195 198.6
[M+Na-2H]- 723.35277 279.4
[M]+ 702.37755 192.6
[M]- 702.37865 192.6
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.