CID 6481014

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-[10-[[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]decylamino]propan-1-ol

Structural Information

Molecular Formula
C46H84N2O4
SMILES
CC1(C[C@@H]2[C@H]3CC(C[C@H]3O[C@@H]([C@@H]2C1)C(CCO)NCCCCCCCCCCNC(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/C46H84N2O4/c1-43(2)23-31-33-25-45(5,6)29-39(33)51-41(35(31)27-43)37(17-21-49)47-19-15-13-11-9-10-12-14-16-20-48-38(18-22-50)42-36-28-44(3,4)24-32(36)34-26-46(7,8)30-40(34)52-42/h31-42,47-50H,9-30H2,1-8H3/t31-,32-,33-,34-,35-,36-,37?,38?,39-,40-,41+,42+/m1/s1
InChIKey
OHLMMWCAQRCXHL-SBTGDOLOSA-N
Compound name
3-[10-[[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]decylamino]-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

728.6431 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.65038 278.1
[M+Na]+ 751.63232 273.3
[M-H]- 727.63582 280.6
[M+NH4]+ 746.67692 289.4
[M+K]+ 767.60626 267.2
[M+H-H2O]+ 711.64036 276.5
[M+HCOO]- 773.64130 273.9
[M+CH3COO]- 787.65695 289.9
[M+Na-2H]- 749.61777 263.7
[M]+ 728.64255 276.9
[M]- 728.64365 276.9
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.