CID 6480996

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-[12-[[(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]dodecylamino]propanoate

Structural Information

Molecular Formula
C50H76N2O12
SMILES
CCOC(=O)C[C@@H](C1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3)NCCCCCCCCCCCCN[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/C50H76N2O12/c1-7-55-39(53)31-37(41-43(57-33-35-25-19-17-20-26-35)45-47(59-41)63-49(3,4)61-45)51-29-23-15-13-11-9-10-12-14-16-24-30-52-38(32-40(54)56-8-2)42-44(58-34-36-27-21-18-22-28-36)46-48(60-42)64-50(5,6)62-46/h17-22,25-28,37-38,41-48,51-52H,7-16,23-24,29-34H2,1-6H3/t37-,38-,41?,42?,43-,44-,45+,46+,47+,48+/m0/s1
InChIKey
OSDYWDMFDZZUEY-WKZKGLGUSA-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-[12-[[(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]dodecylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.53986 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.54714 290.9
[M+Na]+ 919.52908 291.6
[M-H]- 895.53258 294.9
[M+NH4]+ 914.57368 294.1
[M+K]+ 935.50302 302.1
[M+H-H2O]+ 879.53712 284.2
[M+HCOO]- 941.53806 294.4
[M+CH3COO]- 955.55371 313.9
[M+Na-2H]- 917.51453 308.5
[M]+ 896.53931 308.0
[M]- 896.54041 308.0
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.