CID 139590356

Carbamidocyclophane s

Structural Information

Molecular Formula
C37H55Br2NO7
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)O)C
InChI
InChI=1S/C37H55Br2NO7/c1-4-5-13-24-14-8-6-11-22(2)35(45)26-18-28(41)34(29(42)19-26)25(16-10-17-32(38)39)15-9-7-12-23(3)36(47-37(40)46)27-20-30(43)33(24)31(44)21-27/h18-25,32,35-36,41-45H,4-17H2,1-3H3,(H2,40,46)/t22-,23-,24-,25+,35+,36+/m0/s1
InChIKey
LVFPFIWBRYXLNE-CCNIBDGSSA-N
Compound name
[(2R,3S,8R,13R,14S,19S)-19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-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

783.23456 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.24184 306.8
[M+Na]+ 806.22378 312.7
[M-H]- 782.22728 303.4
[M+NH4]+ 801.26838 306.8
[M+K]+ 822.19772 296.6
[M+H-H2O]+ 766.23182 289.9
[M+HCOO]- 828.23276 307.2
[M+CH3COO]- 842.24841 308.6
[M+Na-2H]- 804.20923 309.2
[M]+ 783.23401 314.6
[M]- 783.23511 314.6
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.