CID 6481000

(3s)-3-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[9-[[(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]nonylamino]propan-1-ol

Structural Information

Molecular Formula
C43H66N2O10
SMILES
CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCCCCCCCN[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/C43H66N2O10/c1-42(2)52-38-36(48-28-30-18-12-10-13-19-30)34(50-40(38)54-42)32(22-26-46)44-24-16-8-6-5-7-9-17-25-45-33(23-27-47)35-37(49-29-31-20-14-11-15-21-31)39-41(51-35)55-43(3,4)53-39/h10-15,18-21,32-41,44-47H,5-9,16-17,22-29H2,1-4H3/t32-,33-,34?,35?,36-,37-,38+,39+,40+,41+/m0/s1
InChIKey
UFSPSQHXDYARAF-JTVCZFIKSA-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-[9-[[(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]nonylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.47174 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.47902 276.4
[M+Na]+ 793.46096 277.9
[M-H]- 769.46446 278.2
[M+NH4]+ 788.50556 279.4
[M+K]+ 809.43490 291.0
[M+H-H2O]+ 753.46900 270.3
[M+HCOO]- 815.46994 280.0
[M+CH3COO]- 829.48559 290.0
[M+Na-2H]- 791.44641 292.2
[M]+ 770.47119 289.9
[M]- 770.47229 289.9
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.