CID 3007889

Chembl4540015

Structural Information

Molecular Formula
C25H29F2N9O
SMILES
C[C@@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3N=C(N=N3)CCN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-31-24(30-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3/t19-,25+/m0/s1
InChIKey
FSUNIKKRXAUNRX-UQBPGWFLSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

509.2463 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.25358 216.6
[M+Na]+ 532.23552 222.3
[M-H]- 508.23902 218.2
[M+NH4]+ 527.28012 212.7
[M+K]+ 548.20946 212.6
[M+H-H2O]+ 492.24356 200.0
[M+HCOO]- 554.24450 221.0
[M+CH3COO]- 568.26015 219.7
[M+Na-2H]- 530.22097 213.1
[M]+ 509.24575 212.8
[M]- 509.24685 212.8
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.