CID 6480998

(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-hydroxy-propyl]amino]heptylamino]propan-1-ol

Structural Information

Molecular Formula
C41H62N2O10
SMILES
CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCCCCCN[C@@H](CCO)C3[C@@H]([C@@H]4[C@H](O3)OC(O4)(C)C)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C
InChI
InChI=1S/C41H62N2O10/c1-40(2)50-36-34(46-26-28-16-10-8-11-17-28)32(48-38(36)52-40)30(20-24-44)42-22-14-6-5-7-15-23-43-31(21-25-45)33-35(47-27-29-18-12-9-13-19-29)37-39(49-33)53-41(3,4)51-37/h8-13,16-19,30-39,42-45H,5-7,14-15,20-27H2,1-4H3/t30-,31-,32?,33?,34-,35-,36+,37+,38+,39+/m0/s1
InChIKey
CDRMOZCVBXUVHS-GMJAXPGQSA-N
Compound name
(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-hydroxypropyl]amino]heptylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

742.4404 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.44768 271.5
[M+Na]+ 765.42962 272.9
[M-H]- 741.43312 273.3
[M+NH4]+ 760.47422 274.5
[M+K]+ 781.40356 286.3
[M+H-H2O]+ 725.43766 265.5
[M+HCOO]- 787.43860 275.2
[M+CH3COO]- 801.45425 278.1
[M+Na-2H]- 763.41507 287.1
[M]+ 742.43985 284.8
[M]- 742.44095 284.8
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.