CID 165362724

927881-65-0

Structural Information

Molecular Formula
C83H87N3O21
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H](C[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O[C@@H](CC6CCCCC6)C(=O)OCC7=CC=CC=C7)OC(=O)C8=CC=CC=C8)C(=O)OC)NC(=O)C9=CC(=O)NC(=O)N9)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1
InChI
InChI=1S/C83H87N3O21/c1-52-68(96-47-54-29-13-4-14-30-54)71(97-48-55-31-15-5-16-32-55)73(98-49-56-33-17-6-18-34-56)81(101-52)107-69-62(84-75(88)63-46-67(87)86-83(94)85-63)44-61(76(89)95-2)45-64(69)103-82-74(106-79(92)60-41-25-10-26-42-60)72(102-65(43-53-27-11-3-12-28-53)80(93)99-50-57-35-19-7-20-36-57)70(105-78(91)59-39-23-9-24-40-59)66(104-82)51-100-77(90)58-37-21-8-22-38-58/h4-10,13-26,29-42,46,52-53,61-62,64-66,68-74,81-82H,3,11-12,27-28,43-45,47-51H2,1-2H3,(H,84,88)(H2,85,86,87,94)/t52-,61+,62-,64+,65-,66+,68+,69+,70-,71+,72-,73-,74+,81-,82+/m0/s1
InChIKey
IDODKYRECZIVQZ-QHBAFQAZSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-methoxycarbonyl-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1461.5833 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1462.5906 334.4
[M+Na]+ 1484.5725 341.2
[M-H]- 1460.5760 340.1
[M+NH4]+ 1479.6171 338.5
[M+K]+ 1500.5465 326.2
[M+H-H2O]+ 1444.5806 313.6
[M+HCOO]- 1506.5815 337.9
[M+CH3COO]- 1520.5972 338.9
[M+Na-2H]- 1482.5580 358.9
[M]+ 1461.5828 369.3
[M]- 1461.5838 369.3
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.