CID 139590351

Carbamidocyclophane n

Structural Information

Molecular Formula
C38H56Br2N2O8
SMILES
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCCBr)C)OC(=O)N)O)CCCCBr
InChI
InChI=1S/C38H56Br2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48)/t23-,24-,25+,26+,35+,36+/m0/s1
InChIKey
WRARFMLYIOUCLD-LHTGRSOQSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-8,19-bis(4-bromobutyl)-13-carbamoyloxy-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

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.24764 307.6
[M+Na]+ 849.22958 313.0
[M-H]- 825.23308 303.9
[M+NH4]+ 844.27418 307.5
[M+K]+ 865.20352 297.5
[M+H-H2O]+ 809.23762 290.5
[M+HCOO]- 871.23856 307.8
[M+CH3COO]- 885.25421 309.2
[M+Na-2H]- 847.21503 310.9
[M]+ 826.23981 315.8
[M]- 826.24091 315.8
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.