CID 102126548

Carbamidocyclophane g

Structural Information

Molecular Formula
C39H55Cl4NO8
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)C)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl
InChI
InChI=1S/C39H55Cl4NO8/c1-22-10-4-6-12-26(15-9-17-34(42)43)36-31(48)20-28(21-32(36)49)38(52-39(44)50)23(2)11-5-7-13-25(14-8-16-33(40)41)35-29(46)18-27(19-30(35)47)37(22)51-24(3)45/h18-23,25-26,33-34,37-38,46-49H,4-17H2,1-3H3,(H2,44,50)/t22-,23-,25+,26+,37+,38+/m0/s1
InChIKey
XLIYEZKUQXAJCM-RUIQVDENSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-13-carbamoyloxy-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.2682 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.27548 268.1
[M+Na]+ 828.25742 276.1
[M-H]- 804.26092 265.8
[M+NH4]+ 823.30202 269.3
[M+K]+ 844.23136 256.1
[M+H-H2O]+ 788.26546 249.2
[M+HCOO]- 850.26640 270.6
[M+CH3COO]- 864.28205 273.1
[M+Na-2H]- 826.24287 276.8
[M]+ 805.26765 281.8
[M]- 805.26875 281.8
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.