CID 16215902

Carbamidocyclophane a

Structural Information

Molecular Formula
C38H54Cl4N2O8
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)CCCC(Cl)Cl
InChI
InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23?,24?,35+,36+/m0/s1
InChIKey
KQQDTKLGLAIGOF-TXPPAELQSA-N
Compound name
[(2R,3S,13R,14S)-13-carbamoyloxy-8,19-bis(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

806.2634 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.27068 263.5
[M+Na]+ 829.25262 271.3
[M-H]- 805.25612 261.0
[M+NH4]+ 824.29722 264.8
[M+K]+ 845.22656 252.6
[M+H-H2O]+ 789.26066 244.6
[M+HCOO]- 851.26160 266.1
[M+CH3COO]- 865.27725 268.7
[M+Na-2H]- 827.23807 273.9
[M]+ 806.26285 278.2
[M]- 806.26395 278.2
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.