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
2
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 330.9
[M+Na]+ 1302.3409 341.4
[M-H]- 1278.3444 332.8
[M+NH4]+ 1297.3855 334.4
[M+K]+ 1318.3149 322.8
[M+H-H2O]+ 1262.3490 312.0
[M+HCOO]- 1324.3499 334.2
[M+CH3COO]- 1338.3656 342.1
[M+Na-2H]- 1300.3264 346.4
[M]+ 1279.3512 355.9
[M]- 1279.3522 355.9
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.