CID 11521017

1401422-19-2

Structural Information

Molecular Formula
C56H55F17N5O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=C(C=C2)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)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6
InChI
InChI=1S/C56H55F17N5O8P/c1-33(2)78(34(3)4)87(84-30-10-28-74)86-42-31-45(77-29-26-44(76-47(77)80)75-46(79)36-11-8-7-9-12-36)85-43(42)32-83-49(38-17-21-40(81-5)22-18-38,39-19-23-41(82-6)24-20-39)37-15-13-35(14-16-37)25-27-48(57,58)50(59,60)51(61,62)52(63,64)53(65,66)54(67,68)55(69,70)56(71,72)73/h7-9,11-24,26,29,33-34,42-43,45H,10,25,27,30-32H2,1-6H3,(H,75,76,79,80)/t42-,43+,45+,87?/m0/s1
InChIKey
TXKZBRQFTAORHN-PXGSZKCMSA-N
Compound name
N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[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]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1279.3517 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1280.3590 306.6
[M+Na]+ 1302.3409 307.0
[M+NH4]+ 1297.3855 307.0
[M+K]+ 1318.3149 308.0
[M-H]- 1278.3444 306.8
[M+Na-2H]- 1300.3264 308.3
[M]+ 1279.3512 306.8
[M]- 1279.3522 306.8
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.