CID 102126547

Carbamidocyclophane f

Structural Information

Molecular Formula
C37H53Cl4NO7
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]1O)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl
InChI
InChI=1S/C37H53Cl4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey
LOIXDLJXZACZEY-PLKRWIMUSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-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

1
References

0
Patents

763.2576 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.26488 263.6
[M+Na]+ 786.24682 272.0
[M-H]- 762.25032 260.8
[M+NH4]+ 781.29142 264.9
[M+K]+ 802.22076 252.7
[M+H-H2O]+ 746.25486 245.0
[M+HCOO]- 808.25580 266.2
[M+CH3COO]- 822.27145 268.8
[M+Na-2H]- 784.23227 272.1
[M]+ 763.25705 276.4
[M]- 763.25815 276.4
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.