CID 139590352

Carbamidocyclophane o

Structural Information

Molecular Formula
C38H56Br2N2O8
SMILES
CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCC(Br)Br)C(=C2)O)O)OC(=O)N)C
InChI
InChI=1S/C38H56Br2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24-,25+,35+,36+/m0/s1
InChIKey
FVWPSKYVDXFOTC-CCNIBDGSSA-N
Compound name
[(2R,3S,8S,13R,14S,19R)-8-butyl-13-carbamoyloxy-19-(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.24036 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.24764 307.2
[M+Na]+ 849.22958 312.6
[M-H]- 825.23308 303.9
[M+NH4]+ 844.27418 307.2
[M+K]+ 865.20352 296.9
[M+H-H2O]+ 809.23762 290.0
[M+HCOO]- 871.23856 307.6
[M+CH3COO]- 885.25421 308.9
[M+Na-2H]- 847.21503 311.0
[M]+ 826.23981 316.6
[M]- 826.24091 316.6
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.