CID 6481011

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-[7-[[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]heptylamino]propan-1-ol

Structural Information

Molecular Formula
C43H78N2O4
SMILES
CC1(C[C@@H]2[C@H]3CC(C[C@H]3O[C@@H]([C@@H]2C1)C(CCO)NCCCCCCCNC(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/C43H78N2O4/c1-40(2)20-28-30-22-42(5,6)26-36(30)48-38(32(28)24-40)34(14-18-46)44-16-12-10-9-11-13-17-45-35(15-19-47)39-33-25-41(3,4)21-29(33)31-23-43(7,8)27-37(31)49-39/h28-39,44-47H,9-27H2,1-8H3/t28-,29-,30-,31-,32-,33-,34?,35?,36-,37-,38+,39+/m1/s1
InChIKey
QIEGZHJASYWRTR-BZOPXGAQSA-N
Compound name
3-[7-[[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]heptylamino]-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

686.5961 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.60338 267.5
[M+Na]+ 709.58532 264.1
[M-H]- 685.58882 270.7
[M+NH4]+ 704.62992 280.6
[M+K]+ 725.55926 258.3
[M+H-H2O]+ 669.59336 266.2
[M+HCOO]- 731.59430 264.4
[M+CH3COO]- 745.60995 282.3
[M+Na-2H]- 707.57077 254.4
[M]+ 686.59555 265.6
[M]- 686.59665 265.6
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.