CID 11651090

902456-09-1

Structural Information

Molecular Formula
C50H52F17N4O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=C(C=C3)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(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/C50H52F17N4O8P/c1-28(2)71(29(3)4)80(77-24-8-23-68)79-37-25-39(70-26-30(5)40(72)69-41(70)73)78-38(37)27-76-43(33-13-17-35(74-6)18-14-33,34-15-19-36(75-7)20-16-34)32-11-9-31(10-12-32)21-22-42(51,52)44(53,54)45(55,56)46(57,58)47(59,60)48(61,62)49(63,64)50(65,66)67/h9-20,26,28-29,37-39H,8,21-22,24-25,27H2,1-7H3,(H,69,72,73)/t37-,38+,39+,80?/m0/s1
InChIKey
ISTSQSORQULSAL-NEBJRPIFSA-N
Compound name
3-[[di(propan-2-yl)amino]-[(2R,3S,5R)-2-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-bis(4-methoxyphenyl)methoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1190.3251 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.3324 324.2
[M+Na]+ 1213.3143 334.3
[M-H]- 1189.3178 325.1
[M+NH4]+ 1208.3589 327.1
[M+K]+ 1229.2883 315.4
[M+H-H2O]+ 1173.3224 306.5
[M+HCOO]- 1235.3233 327.1
[M+CH3COO]- 1249.3390 332.6
[M+Na-2H]- 1211.2998 337.3
[M]+ 1190.3246 344.2
[M]- 1190.3256 344.2
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.