CID 6480991

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-[3-[[(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]propylamino]propanoate

Structural Information

Molecular Formula
C41H58N2O12
SMILES
CCOC(=O)C[C@@H](C1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NCCCN[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/C41H58N2O12/c1-7-46-30(44)22-28(32-34(48-24-26-16-11-9-12-17-26)36-38(50-32)54-40(3,4)52-36)42-20-15-21-43-29(23-31(45)47-8-2)33-35(49-25-27-18-13-10-14-19-27)37-39(51-33)55-41(5,6)53-37/h9-14,16-19,28-29,32-39,42-43H,7-8,15,20-25H2,1-6H3/t28-,29-,32?,33?,34-,35-,36+,37+,38+,39+/m0/s1
InChIKey
SOTNZZQJQQNKRQ-XQYDVENMSA-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-[3-[[(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]propylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.399 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.40628 269.3
[M+Na]+ 793.38822 269.9
[M-H]- 769.39172 273.2
[M+NH4]+ 788.43282 272.6
[M+K]+ 809.36216 281.6
[M+H-H2O]+ 753.39626 263.2
[M+HCOO]- 815.39720 273.4
[M+CH3COO]- 829.41285 276.3
[M+Na-2H]- 791.37367 286.0
[M]+ 770.39845 285.9
[M]- 770.39955 285.9
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.