CID 6481015

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-[12-[[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]dodecylamino]propan-1-ol

Structural Information

Molecular Formula
C48H88N2O4
SMILES
CC1(C[C@@H]2[C@H]3CC(C[C@H]3O[C@@H]([C@@H]2C1)C(CCO)NCCCCCCCCCCCCNC(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/C48H88N2O4/c1-45(2)25-33-35-27-47(5,6)31-41(35)53-43(37(33)29-45)39(19-23-51)49-21-17-15-13-11-9-10-12-14-16-18-22-50-40(20-24-52)44-38-30-46(3,4)26-34(38)36-28-48(7,8)32-42(36)54-44/h33-44,49-52H,9-32H2,1-8H3/t33-,34-,35-,36-,37-,38-,39?,40?,41-,42-,43+,44+/m1/s1
InChIKey
QUBHMBCTQSDYOX-WMVPAOGNSA-N
Compound name
3-[12-[[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]dodecylamino]-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

756.67444 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.68172 285.0
[M+Na]+ 779.66366 279.3
[M-H]- 755.66716 287.0
[M+NH4]+ 774.70826 295.1
[M+K]+ 795.63760 272.9
[M+H-H2O]+ 739.67170 283.2
[M+HCOO]- 801.67264 280.1
[M+CH3COO]- 815.68829 294.9
[M+Na-2H]- 777.64911 269.8
[M]+ 756.67389 284.2
[M]- 756.67499 284.2
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.