CID 6480993

Ethyl (3s)-3-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1s)-1-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxo-propyl]amino]octylamino]propanoate

Structural Information

Molecular Formula
C46H68N2O12
SMILES
CCOC(=O)C[C@@H](C1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NCCCCCCCCN[C@@H](CC(=O)OCC)C4[C@@H]([C@@H]5[C@H](O4)OC(O5)(C)C)OCC6=CC=CC=C6
InChI
InChI=1S/C46H68N2O12/c1-7-51-35(49)27-33(37-39(53-29-31-21-15-13-16-22-31)41-43(55-37)59-45(3,4)57-41)47-25-19-11-9-10-12-20-26-48-34(28-36(50)52-8-2)38-40(54-30-32-23-17-14-18-24-32)42-44(56-38)60-46(5,6)58-42/h13-18,21-24,33-34,37-44,47-48H,7-12,19-20,25-30H2,1-6H3/t33-,34-,37?,38?,39-,40-,41+,42+,43+,44+/m0/s1
InChIKey
BQSWPSNIAJDOIZ-IMICXKIQSA-N
Compound name
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]octylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.47723 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.48451 281.3
[M+Na]+ 863.46645 282.0
[M-H]- 839.46995 285.3
[M+NH4]+ 858.51105 284.6
[M+K]+ 879.44039 293.1
[M+H-H2O]+ 823.47449 274.9
[M+HCOO]- 885.47543 285.1
[M+CH3COO]- 899.49108 287.7
[M+Na-2H]- 861.45190 298.6
[M]+ 840.47668 298.2
[M]- 840.47778 298.2
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.