CID 3007886

Chembl4537042

Structural Information

Molecular Formula
C24H28F2N10O
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=N5
InChI
InChI=1S/C24H28F2N10O/c1-18(24(37,15-35-17-27-16-29-35)20-6-5-19(25)14-21(20)26)36-31-22(30-32-36)7-9-33-10-12-34(13-11-33)23-4-2-3-8-28-23/h2-6,8,14,16-18,37H,7,9-13,15H2,1H3/t18-,24+/m0/s1
InChIKey
ITDHUAYIBHJBOJ-MHECFPHRSA-N
Compound name
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-pyridin-2-ylpiperazin-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

510.24155 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.24883 215.8
[M+Na]+ 533.23077 221.9
[M-H]- 509.23427 216.6
[M+NH4]+ 528.27537 210.7
[M+K]+ 549.20471 211.9
[M+H-H2O]+ 493.23881 199.1
[M+HCOO]- 555.23975 219.2
[M+CH3COO]- 569.25540 218.6
[M+Na-2H]- 531.21622 212.7
[M]+ 510.24100 212.2
[M]- 510.24210 212.2
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.