CID 6480994

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-[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-ethoxy-3-oxo-propyl]amino]nonylamino]propanoate

Structural Information

Molecular Formula
C47H70N2O12
SMILES
CCOC(=O)C[C@@H](C1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NCCCCCCCCCN[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/C47H70N2O12/c1-7-52-36(50)28-34(38-40(54-30-32-22-16-14-17-23-32)42-44(56-38)60-46(3,4)58-42)48-26-20-12-10-9-11-13-21-27-49-35(29-37(51)53-8-2)39-41(55-31-33-24-18-15-19-25-33)43-45(57-39)61-47(5,6)59-43/h14-19,22-25,34-35,38-45,48-49H,7-13,20-21,26-31H2,1-6H3/t34-,35-,38?,39?,40-,41-,42+,43+,44+,45+/m0/s1
InChIKey
VQVVIFDGBWXWIX-SOCGUEKESA-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-[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-ethoxy-3-oxopropyl]amino]nonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

854.49286 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.50014 283.7
[M+Na]+ 877.48208 284.4
[M-H]- 853.48558 287.7
[M+NH4]+ 872.52668 287.0
[M+K]+ 893.45602 295.3
[M+H-H2O]+ 837.49012 277.3
[M+HCOO]- 899.49106 287.5
[M+CH3COO]- 913.50671 290.0
[M+Na-2H]- 875.46753 301.1
[M]+ 854.49231 300.7
[M]- 854.49341 300.7
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.