CID 163190782

Carbamidocyclophane h

Structural Information

Molecular Formula
C37H57NO7
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)N)C
InChI
InChI=1S/C37H57NO7/c1-5-7-15-25-18-12-10-14-24(4)36(45-37(38)44)28-21-31(41)34(32(42)22-28)26(16-8-6-2)17-11-9-13-23(3)35(43)27-19-29(39)33(25)30(40)20-27/h19-26,35-36,39-43H,5-18H2,1-4H3,(H2,38,44)/t23-,24-,25-,26-,35+,36+/m0/s1
InChIKey
ZVBSXPFOVLVNGT-WDCWCBICSA-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] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.4135 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.42078 295.7
[M+Na]+ 650.40272 303.7
[M-H]- 626.40622 290.7
[M+NH4]+ 645.44732 295.8
[M+K]+ 666.37666 282.9
[M+H-H2O]+ 610.41076 279.5
[M+HCOO]- 672.41170 296.5
[M+CH3COO]- 686.42735 298.5
[M+Na-2H]- 648.38817 298.5
[M]+ 627.41295 305.8
[M]- 627.41405 305.8
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.