CID 21726857

Cylindrocyclophane b

Structural Information

Molecular Formula
C38H58O7
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)O)C)CCCC)C(=C2)O)O)OC(=O)C)C
InChI
InChI=1S/C38H58O7/c1-6-8-16-27-19-13-11-15-25(4)38(45-26(5)39)30-22-33(42)36(34(43)23-30)28(17-9-7-2)18-12-10-14-24(3)37(44)29-20-31(40)35(27)32(41)21-29/h20-25,27-28,37-38,40-44H,6-19H2,1-5H3/t24-,25-,27-,28-,37+,38+/m0/s1
InChIKey
NUTUTERKXLKYNP-KZSBEIIZSA-N
Compound name
[(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.4183 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.42558 279.0
[M+Na]+ 649.40752 264.4
[M-H]- 625.41102 249.1
[M+NH4]+ 644.45212 276.7
[M+K]+ 665.38146 266.7
[M+H-H2O]+ 609.41556 280.4
[M+HCOO]- 671.41650 256.1
[M+CH3COO]- 685.43215 266.1
[M+Na-2H]- 647.39297 271.6
[M]+ 626.41775 273.6
[M]- 626.41885 273.6
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.