CID 16216031

Carbamidocyclophane d

Structural Information

Molecular Formula
C38H57ClN2O8
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)CCCCCl)C(=C2)O)O)OC(=O)N)C
InChI
InChI=1S/C38H57ClN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)/t23-,24-,25?,26?,35+,36+/m0/s1
InChIKey
YSZWKXRRCFZDNI-MJVHAFATSA-N
Compound name
[(2R,3S,13R,14S)-8-butyl-13-carbamoyloxy-19-(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

704.3804 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.38768 287.1
[M+Na]+ 727.36962 294.8
[M-H]- 703.37312 282.6
[M+NH4]+ 722.41422 287.4
[M+K]+ 743.34356 274.7
[M+H-H2O]+ 687.37766 265.3
[M+HCOO]- 749.37860 288.3
[M+CH3COO]- 763.39425 290.5
[M+Na-2H]- 725.35507 293.2
[M]+ 704.37985 299.6
[M]- 704.38095 299.6
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.