CID 168010322

Carbamidocyclophane l

Structural Information

Molecular Formula
C37H54Cl3NO7
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)CCCCCl
InChI
InChI=1S/C37H54Cl3NO7/c1-22-10-3-5-12-24(14-7-8-17-38)33-30(44)20-27(21-31(33)45)36(48-37(41)47)23(2)11-4-6-13-25(15-9-16-32(39)40)34-28(42)18-26(35(22)46)19-29(34)43/h18-25,32,35-36,42-46H,3-17H2,1-2H3,(H2,41,47)/t22-,23-,24+,25+,35+,36+/m0/s1
InChIKey
MRZSNJLELSACSG-IULTZZOBSA-N
Compound name
[(2R,3S,8R,13R,14S,19R)-19-(4-chlorobutyl)-8-(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

0
References

0
Patents

729.2966 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.30388 270.5
[M+Na]+ 752.28582 278.9
[M-H]- 728.28932 266.8
[M+NH4]+ 747.33042 271.3
[M+K]+ 768.25976 259.0
[M+H-H2O]+ 712.29386 295.8
[M+HCOO]- 774.29480 272.6
[M+CH3COO]- 788.31045 275.1
[M+Na-2H]- 750.27127 277.4
[M]+ 729.29605 282.1
[M]- 729.29715 282.1
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.