CID 6480999

(3s)-3-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(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]octylamino]propan-1-ol

Structural Information

Molecular Formula
C42H64N2O10
SMILES
CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCCCCCCN[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/C42H64N2O10/c1-41(2)51-37-35(47-27-29-17-11-9-12-18-29)33(49-39(37)53-41)31(21-25-45)43-23-15-7-5-6-8-16-24-44-32(22-26-46)34-36(48-28-30-19-13-10-14-20-30)38-40(50-34)54-42(3,4)52-38/h9-14,17-20,31-40,43-46H,5-8,15-16,21-28H2,1-4H3/t31-,32-,33?,34?,35-,36-,37+,38+,39+,40+/m0/s1
InChIKey
OVWBLNFULCQUOT-MFBPVUSRSA-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-[8-[[(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]octylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.4561 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.46338 274.0
[M+Na]+ 779.44532 275.4
[M-H]- 755.44882 275.8
[M+NH4]+ 774.48992 276.9
[M+K]+ 795.41926 288.6
[M+H-H2O]+ 739.45336 267.9
[M+HCOO]- 801.45430 277.6
[M+CH3COO]- 815.46995 280.4
[M+Na-2H]- 777.43077 289.6
[M]+ 756.45555 287.4
[M]- 756.45665 287.4
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.