CID 168010256

Carbamidocyclophane k

Structural Information

Molecular Formula
C37H55Cl2NO7
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(Cl)Cl)C(=C2)O)O)O)C
InChI
InChI=1S/C37H55Cl2NO7/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
CTOMRWHWYYOKEM-CCNIBDGSSA-N
Compound name
[(2R,3S,8R,13R,14S,19S)-19-butyl-8-(4,4-dichlorobutyl)-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

695.3356 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.34288 277.8
[M+Na]+ 718.32482 286.2
[M-H]- 694.32832 273.8
[M+NH4]+ 713.36942 278.5
[M+K]+ 734.29876 265.7
[M+H-H2O]+ 678.33286 294.0
[M+HCOO]- 740.33380 279.6
[M+CH3COO]- 754.34945 282.0
[M+Na-2H]- 716.31027 283.7
[M]+ 695.33505 289.6
[M]- 695.33615 289.6
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.