CID 6483681

3-[(3ar,5s,5ar,8ar,8br)-2,2,7,7-tetramethyl-3,3a,5,5a,6,8,8a,8b-octahydro-1h-dicyclopenta[[?],[?]]pyran-5-yl]-3-[9-[[1-[(3ar,5s,5ar,8ar,8br)-2,2,7,7-tetramethyl-3,3a,5,5a,6,8,8a,8b-octahydro-1h-dicyclopenta[[?],[?]]pyran-5-yl]-3-hydroxy-propyl]amino]nonylamino]propan-1-ol

Structural Information

Molecular Formula
C45H82N2O4
SMILES
CC1(C[C@@H]2[C@H]3CC(C[C@H]3O[C@@H]([C@@H]2C1)C(CCO)NCCCCCCCCCNC(CCO)[C@@H]4[C@@H]5CC(C[C@@H]5[C@H]6CC(C[C@H]6O4)(C)C)(C)C)(C)C)C
InChI
InChI=1S/C45H82N2O4/c1-42(2)22-30-32-24-44(5,6)28-38(32)50-40(34(30)26-42)36(16-20-48)46-18-14-12-10-9-11-13-15-19-47-37(17-21-49)41-35-27-43(3,4)23-31(35)33-25-45(7,8)29-39(33)51-41/h30-41,46-49H,9-29H2,1-8H3/t30-,31-,32-,33-,34-,35-,36?,37?,38-,39-,40+,41+/m1/s1
InChIKey
VEFQKGOLICAMDV-RJXGIPGDSA-N
Compound name
3-[9-[[3-hydroxy-1-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl]amino]nonylamino]-3-[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-7-oxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.62744 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.63472 274.6
[M+Na]+ 737.61666 270.3
[M-H]- 713.62016 277.3
[M+NH4]+ 732.66126 286.5
[M+K]+ 753.59060 264.3
[M+H-H2O]+ 697.62470 273.1
[M+HCOO]- 759.62564 270.7
[M+CH3COO]- 773.64129 287.4
[M+Na-2H]- 735.60211 260.6
[M]+ 714.62689 273.1
[M]- 714.62799 273.1
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.