CID 6481012

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-[8-[[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]octylamino]propan-1-ol

Structural Information

Molecular Formula
C44H80N2O4
SMILES
CC1(C[C@@H]2[C@H]3CC(C[C@H]3O[C@@H]([C@@H]2C1)C(CCO)NCCCCCCCCNC(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/C44H80N2O4/c1-41(2)21-29-31-23-43(5,6)27-37(31)49-39(33(29)25-41)35(15-19-47)45-17-13-11-9-10-12-14-18-46-36(16-20-48)40-34-26-42(3,4)22-30(34)32-24-44(7,8)28-38(32)50-40/h29-40,45-48H,9-28H2,1-8H3/t29-,30-,31-,32-,33-,34-,35?,36?,37-,38-,39+,40+/m1/s1
InChIKey
ATDOVGPGEPIFJO-APWCVYHASA-N
Compound name
3-[8-[[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]octylamino]-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

700.6118 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.61908 271.1
[M+Na]+ 723.60102 267.2
[M-H]- 699.60452 274.1
[M+NH4]+ 718.64562 283.6
[M+K]+ 739.57496 261.3
[M+H-H2O]+ 683.60906 269.7
[M+HCOO]- 745.61000 267.6
[M+CH3COO]- 759.62565 284.9
[M+Na-2H]- 721.58647 257.5
[M]+ 700.61125 269.4
[M]- 700.61235 269.4
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.