CID 6480997

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

Structural Information

Molecular Formula
C37H54N2O10
SMILES
CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCN[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/C37H54N2O10/c1-36(2)46-32-30(42-22-24-12-7-5-8-13-24)28(44-34(32)48-36)26(16-20-40)38-18-11-19-39-27(17-21-41)29-31(43-23-25-14-9-6-10-15-25)33-35(45-29)49-37(3,4)47-33/h5-10,12-15,26-35,38-41H,11,16-23H2,1-4H3/t26-,27-,28?,29?,30-,31-,32+,33+,34+,35+/m0/s1
InChIKey
RLYNPLTZKFBVAA-LXSHUWBDSA-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-[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-hydroxypropyl]amino]propylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.37787 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.38515 261.7
[M+Na]+ 709.36709 263.0
[M-H]- 685.37059 263.4
[M+NH4]+ 704.41169 264.7
[M+K]+ 725.34103 277.0
[M+H-H2O]+ 669.37513 255.9
[M+HCOO]- 731.37607 265.6
[M+CH3COO]- 745.39172 268.7
[M+Na-2H]- 707.35254 276.8
[M]+ 686.37732 274.7
[M]- 686.37842 274.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.