CID 6481001

(3s)-3-[(3ar,6s,6ar)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[10-[[(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]decylamino]propan-1-ol

Structural Information

Molecular Formula
C44H68N2O10
SMILES
CC1(O[C@@H]2[C@H](C(O[C@@H]2O1)[C@H](CCO)NCCCCCCCCCCN[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/C44H68N2O10/c1-43(2)53-39-37(49-29-31-19-13-11-14-20-31)35(51-41(39)55-43)33(23-27-47)45-25-17-9-7-5-6-8-10-18-26-46-34(24-28-48)36-38(50-30-32-21-15-12-16-22-32)40-42(52-36)56-44(3,4)54-40/h11-16,19-22,33-42,45-48H,5-10,17-18,23-30H2,1-4H3/t33-,34-,35?,36?,37-,38-,39+,40+,41+,42+/m0/s1
InChIKey
VJZGCQUAWDCGOP-GFZUDTBDSA-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-[10-[[(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]decylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.4874 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.49468 278.9
[M+Na]+ 807.47662 280.3
[M-H]- 783.48012 280.7
[M+NH4]+ 802.52122 281.8
[M+K]+ 823.45056 293.3
[M+H-H2O]+ 767.48466 272.6
[M+HCOO]- 829.48560 282.4
[M+CH3COO]- 843.50125 292.4
[M+Na-2H]- 805.46207 294.7
[M]+ 784.48685 292.4
[M]- 784.48795 292.4
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.