CID 388348

Nsc683204

Structural Information

Molecular Formula
C43H37Br3O10
SMILES
CCCC1=CC(=O)OC2=C1C3=C([C@H]([C@H](C(O3)(C)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br)C6=C2[C@H]([C@H]([C@@H](O6)C)C)OC(=O)C7=CC=C(C=C7)Br
InChI
InChI=1S/C43H37Br3O10/c1-6-7-26-20-30(47)52-35-31(26)37-33(36-32(35)34(21(2)22(3)51-36)53-40(48)23-8-14-27(44)15-9-23)38(54-41(49)24-10-16-28(45)17-11-24)39(43(4,5)56-37)55-42(50)25-12-18-29(46)19-13-25/h8-22,34,38-39H,6-7H2,1-5H3/t21-,22-,34-,38+,39+/m0/s1
InChIKey
XANZHMLKDMKPSX-NBQRKVAKSA-N
Compound name
[(4S,5S,6S,17R,18R)-17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.9937 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.00098 248.1
[M+Na]+ 972.98292 246.7
[M-H]- 948.98642 257.3
[M+NH4]+ 968.02752 247.2
[M+K]+ 988.95686 243.6
[M+H-H2O]+ 932.99096 257.2
[M+HCOO]- 994.99190 245.7
[M+CH3COO]- 1009.0076 249.7
[M+Na-2H]- 970.96837 242.2
[M]+ 949.99315 289.5
[M]- 949.99425 289.5
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.