CID 139590350

Carbamidocyclophane m

Structural Information

Molecular Formula
C38H57BrN2O8
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)CCCCBr)C(=C2)O)O)OC(=O)N)C
InChI
InChI=1S/C38H57BrN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)/t23-,24-,25-,26+,35+,36+/m0/s1
InChIKey
GMONSDQGAGUQRU-YXTQZPCGSA-N
Compound name
[(2R,3S,8S,13R,14S,19R)-19-(4-bromobutyl)-8-butyl-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

748.32983 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.33711 302.0
[M+Na]+ 771.31905 308.8
[M-H]- 747.32255 297.5
[M+NH4]+ 766.36365 302.0
[M+K]+ 787.29299 289.8
[M+H-H2O]+ 731.32709 281.0
[M+HCOO]- 793.32803 302.5
[M+CH3COO]- 807.34368 304.3
[M+Na-2H]- 769.30450 306.3
[M]+ 748.32928 312.8
[M]- 748.33038 312.8
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.