CID 6540658

Bmy-21950

Structural Information

Molecular Formula
C23H22F2N4O4
SMILES
CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)/C=C/[C@@H](C[C@@H](CC(=O)O)O)O
InChI
InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/b11-10+/t18-,19-/m0/s1
InChIKey
HPFIYXJJZZWEPC-MIMFYIINSA-N
Compound name
(3S,5R,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

194
Patents

456.16092 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16820 205.3
[M+Na]+ 479.15014 212.6
[M+NH4]+ 474.19474 205.4
[M+K]+ 495.12408 211.9
[M-H]- 455.15364 201.6
[M+Na-2H]- 477.13559 207.3
[M]+ 456.16037 204.4
[M]- 456.16147 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.