CID 6481010

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-[4-[[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]butylamino]propan-1-ol

Structural Information

Molecular Formula
C40H72N2O4
SMILES
CC1(C[C@@H]2[C@H]3CC(C[C@H]3O[C@@H]([C@@H]2C1)C(CCO)NCCCCNC(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/C40H72N2O4/c1-37(2)17-25-27-19-39(5,6)23-33(27)45-35(29(25)21-37)31(11-15-43)41-13-9-10-14-42-32(12-16-44)36-30-22-38(3,4)18-26(30)28-20-40(7,8)24-34(28)46-36/h25-36,41-44H,9-24H2,1-8H3/t25-,26-,27-,28-,29-,30-,31?,32?,33-,34-,35+,36+/m1/s1
InChIKey
WYWWCLPINOLECV-YMLMXBQESA-N
Compound name
3-[4-[[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]butylamino]-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

644.5492 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.55648 256.7
[M+Na]+ 667.53842 254.7
[M-H]- 643.54192 260.7
[M+NH4]+ 662.58302 271.6
[M+K]+ 683.51236 249.3
[M+H-H2O]+ 627.54646 255.8
[M+HCOO]- 689.54740 254.6
[M+CH3COO]- 703.56305 274.7
[M+Na-2H]- 665.52387 244.8
[M]+ 644.54865 254.1
[M]- 644.54975 254.1
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.