CID 16215903

Carbamidocyclophane b

Structural Information

Molecular Formula
C38H55Cl3N2O8
SMILES
C[C@H]1CCCCC(C2=C(C=C(C=C2O)[C@@H]([C@H](CCCCC(C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCCCl
InChI
InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24?,25?,35+,36+/m0/s1
InChIKey
PXEFELGJKKNAPC-BSSQUUOISA-N
Compound name
[(2R,3S,13R,14S)-13-carbamoyloxy-8-(4-chlorobutyl)-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

772.3024 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.30968 270.4
[M+Na]+ 795.29162 278.3
[M-H]- 771.29512 267.1
[M+NH4]+ 790.33622 271.4
[M+K]+ 811.26556 259.0
[M+H-H2O]+ 755.29966 250.4
[M+HCOO]- 817.30060 272.6
[M+CH3COO]- 831.31625 275.1
[M+Na-2H]- 793.27707 279.4
[M]+ 772.30185 284.2
[M]- 772.30295 284.2
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.