CID 6481002

(3s)-3-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1s)-1-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-propyl]amino]dodecylamino]propan-1-ol

Structural Information

Molecular Formula
C46H72N2O10
SMILES
CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCCCCCCCCCCN[C@@H](CCO)C3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI
InChI=1S/C46H72N2O10/c1-45(2)55-41-39(51-31-33-21-15-13-16-22-33)37(53-43(41)57-45)35(25-29-49)47-27-19-11-9-7-5-6-8-10-12-20-28-48-36(26-30-50)38-40(52-32-34-23-17-14-18-24-34)42-44(54-38)58-46(3,4)56-42/h13-18,21-24,35-44,47-50H,5-12,19-20,25-32H2,1-4H3/t35-,36-,37?,38?,39-,40-,41+,42+,43+,44+/m0/s1
InChIKey
HAZCYYFOJORNQU-LROBFJTMSA-N
Compound name
(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

812.5187 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.52598 283.7
[M+Na]+ 835.50792 285.2
[M-H]- 811.51142 285.6
[M+NH4]+ 830.55252 286.7
[M+K]+ 851.48186 297.9
[M+H-H2O]+ 795.51596 277.4
[M+HCOO]- 857.51690 287.1
[M+CH3COO]- 871.53255 297.3
[M+Na-2H]- 833.49337 299.8
[M]+ 812.51815 297.4
[M]- 812.51925 297.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.