CID 16216030

Carbamidocyclophane c

Structural Information

Molecular Formula
C38H56Cl2N2O8
SMILES
CCCCC1CCCC[C@@H]([C@H](C2=CC(=C(C(CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCC(Cl)Cl)C(=C2)O)O)OC(=O)N)C
InChI
InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24?,25?,35+,36+/m0/s1
InChIKey
GTNWJJTZQLWLEN-BSSQUUOISA-N
Compound name
[(2R,3S,13R,14S)-8-butyl-13-carbamoyloxy-19-(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] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.3414 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.34868 278.0
[M+Na]+ 761.33062 285.8
[M-H]- 737.33412 274.3
[M+NH4]+ 756.37522 278.8
[M+K]+ 777.30456 265.9
[M+H-H2O]+ 721.33866 256.9
[M+HCOO]- 783.33960 279.8
[M+CH3COO]- 797.35525 282.2
[M+Na-2H]- 759.31607 286.0
[M]+ 738.34085 292.0
[M]- 738.34195 292.0
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.