CID 10258912

Cylindrocyclophane d

Structural Information

Molecular Formula
C40H60O8
SMILES
CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)C)C)CCCC)C(=C2)O)O)OC(=O)C)C
InChI
InChI=1S/C40H60O8/c1-7-9-17-29-19-13-11-15-25(3)40(48-28(6)42)32-23-35(45)38(36(46)24-32)30(18-10-8-2)20-14-12-16-26(4)39(47-27(5)41)31-21-33(43)37(29)34(44)22-31/h21-26,29-30,39-40,43-46H,7-20H2,1-6H3/t25-,26-,29-,30-,39+,40+/m0/s1
InChIKey
ISFVAVZOVOHZSB-IUWWWGALSA-N
Compound name
[(2R,3S,8S,13R,14S,19S)-13-acetyloxy-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

668.42883 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.43611 285.4
[M+Na]+ 691.41805 269.7
[M-H]- 667.42155 255.8
[M+NH4]+ 686.46265 281.9
[M+K]+ 707.39199 272.9
[M+H-H2O]+ 651.42609 286.7
[M+HCOO]- 713.42703 262.3
[M+CH3COO]- 727.44268 271.9
[M+Na-2H]- 689.40350 306.8
[M]+ 668.42828 281.4
[M]- 668.42938 281.4
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.