CID 122206459

Carbamidocyclophane j

Structural Information

Molecular Formula
C38H56Cl2N2O8
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)N)C=C3O)O)CCCCCl)C)OC(=O)N)O)CCCCCl
InChI
InChI=1S/C38H56Cl2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48)/t23-,24-,25+,26+,35+,36+/m0/s1
InChIKey
DMRAUQGZAOJUBZ-LHTGRSOQSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-13-carbamoyloxy-8,19-bis(4-chlorobutyl)-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

0
References

0
Patents

738.3414 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.34868 278.6
[M+Na]+ 761.33062 286.5
[M-H]- 737.33412 274.3
[M+NH4]+ 756.37522 279.1
[M+K]+ 777.30456 266.7
[M+H-H2O]+ 721.33866 257.6
[M+HCOO]- 783.33960 280.2
[M+CH3COO]- 797.35525 282.5
[M+Na-2H]- 759.31607 285.8
[M]+ 738.34085 291.0
[M]- 738.34195 291.0
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.