CID 6480992

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-[7-[[(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]heptylamino]propanoate

Structural Information

Molecular Formula
C45H66N2O12
SMILES
CCOC(=O)C[C@@H](C1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NCCCCCCCN[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/C45H66N2O12/c1-7-50-34(48)26-32(36-38(52-28-30-20-14-12-15-21-30)40-42(54-36)58-44(3,4)56-40)46-24-18-10-9-11-19-25-47-33(27-35(49)51-8-2)37-39(53-29-31-22-16-13-17-23-31)41-43(55-37)59-45(5,6)57-41/h12-17,20-23,32-33,36-43,46-47H,7-11,18-19,24-29H2,1-6H3/t32-,33-,36?,37?,38-,39-,40+,41+,42+,43+/m0/s1
InChIKey
IRXRPBGVAXADAU-YGQKAMMZSA-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-[7-[[(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]heptylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.46155 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.46883 279.0
[M+Na]+ 849.45077 279.6
[M-H]- 825.45427 282.9
[M+NH4]+ 844.49537 282.2
[M+K]+ 865.42471 290.8
[M+H-H2O]+ 809.45881 272.6
[M+HCOO]- 871.45975 282.8
[M+CH3COO]- 885.47540 285.4
[M+Na-2H]- 847.43622 296.1
[M]+ 826.46100 295.8
[M]- 826.46210 295.8
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.