CID 168664742

[(1s,11s,12s,13s,15s)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2(10),3,8,16-tetraen-18-yl] 4-bromobenzoate

Structural Information

Molecular Formula
C31H25Br2NO7
SMILES
CO[C@H]1C[C@H]2[C@@]3(C=C1)C(CN2[C@H](C4=CC5=C(C=C34)OCO5)OC(=O)C6=CC=C(C=C6)Br)OC(=O)C7=CC=C(C=C7)Br
InChI
InChI=1S/C31H25Br2NO7/c1-37-21-10-11-31-23-14-25-24(38-16-39-25)13-22(23)28(41-30(36)18-4-8-20(33)9-5-18)34(26(31)12-21)15-27(31)40-29(35)17-2-6-19(32)7-3-17/h2-11,13-14,21,26-28H,12,15-16H2,1H3/t21-,26+,27?,28+,31+/m1/s1
InChIKey
OMFJUWCDHNXFKC-MFUVCEOKSA-N
Compound name
[(1S,11S,13S,15S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.99976 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.00704 234.0
[M+Na]+ 703.98898 238.7
[M-H]- 679.99248 246.7
[M+NH4]+ 699.03358 243.1
[M+K]+ 719.96292 231.3
[M+H-H2O]+ 663.99702 240.8
[M+HCOO]- 725.99796 238.2
[M+CH3COO]- 740.01361 240.9
[M+Na-2H]- 701.97443 230.9
[M]+ 680.99921 269.4
[M]- 681.00031 269.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.