CID 13888022

Ibu-dc phosphoramidite

Structural Information

Molecular Formula
C43H54N5O8P
SMILES
CC(C)C(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C43H54N5O8P/c1-29(2)41(49)45-39-23-25-47(42(50)46-39)40-27-37(56-57(54-26-12-24-44)48(30(3)4)31(5)6)38(55-40)28-53-43(32-13-10-9-11-14-32,33-15-19-35(51-7)20-16-33)34-17-21-36(52-8)22-18-34/h9-11,13-23,25,29-31,37-38,40H,12,26-28H2,1-8H3,(H,45,46,49,50)/t37-,38+,40+,57?/m0/s1
InChIKey
TXZRTLKYXTXDQF-PBRWWWDFSA-N
Compound name
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.371 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.37828 278.4
[M+Na]+ 822.36022 274.8
[M-H]- 798.36372 285.2
[M+NH4]+ 817.40482 268.2
[M+K]+ 838.33416 274.8
[M+H-H2O]+ 782.36826 255.7
[M+HCOO]- 844.36920 288.7
[M+CH3COO]- 858.38485 304.3
[M+Na-2H]- 820.34567 267.1
[M]+ 799.37045 278.8
[M]- 799.37155 278.8
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.