CID 168010253

Carbamidocyclophane i

Structural Information

Molecular Formula
C37H56ClNO7
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)CCCCCl)C(=C2)O)O)O)C
InChI
InChI=1S/C37H56ClNO7/c1-4-5-14-25-15-8-6-12-23(2)35(44)27-19-29(40)34(30(41)20-27)26(17-10-11-18-38)16-9-7-13-24(3)36(46-37(39)45)28-21-31(42)33(25)32(43)22-28/h19-26,35-36,40-44H,4-18H2,1-3H3,(H2,39,45)/t23-,24-,25-,26+,35+,36+/m0/s1
InChIKey
CRKUQBYZVIIMFU-YXTQZPCGSA-N
Compound name
[(2R,3S,8R,13R,14S,19S)-19-butyl-8-(4-chlorobutyl)-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

661.3745 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.38178 284.1
[M+Na]+ 684.36372 295.1
[M-H]- 660.36722 282.0
[M+NH4]+ 679.40832 287.1
[M+K]+ 700.33766 273.0
[M+H-H2O]+ 644.37176 287.4
[M+HCOO]- 706.37270 288.0
[M+CH3COO]- 720.38835 290.2
[M+Na-2H]- 682.34917 290.8
[M]+ 661.37395 297.0
[M]- 661.37505 297.0
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.