CID 480648

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-((1s,2r)-3-{(2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) [2,2-dimethyl-7-(prop-2-ynyloxycarbonylamino)heptyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C37H49N3O11S
SMILES
CC(C)(CCCCCNC(=O)OCC#C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C37H49N3O11S/c1-4-18-47-35(42)38-17-10-6-9-16-37(2,3)24-40(52(44,45)27-13-14-31-32(21-27)50-25-49-31)22-30(41)29(20-26-11-7-5-8-12-26)39-36(43)51-33-23-48-34-28(33)15-19-46-34/h1,5,7-8,11-14,21,28-30,33-34,41H,6,9-10,15-20,22-25H2,2-3H3,(H,38,42)(H,39,43)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
LWHLBUCZNYDGRL-VTHVVLAZSA-N
Compound name
prop-2-ynyl N-[7-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-6,6-dimethylheptyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.3088 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.31608 284.0
[M+Na]+ 766.29802 285.5
[M-H]- 742.30152 281.3
[M+NH4]+ 761.34262 285.5
[M+K]+ 782.27196 291.1
[M+H-H2O]+ 726.30606 271.8
[M+HCOO]- 788.30700 286.0
[M+CH3COO]- 802.32265 282.3
[M+Na-2H]- 764.28347 296.5
[M]+ 743.30825 303.9
[M]- 743.30935 303.9
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.