CID 25108290

Chembl473572

Structural Information

Molecular Formula
C30H27F2N3O2
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=C(C=C5)F)/C2=O)C)C6=CC=C(C=C6)F
InChI
InChI=1S/C30H27F2N3O2/c1-34-16-21(15-19-7-11-22(31)12-8-19)27(36)29(18-34)25(20-9-13-23(32)14-10-20)17-35(2)30(29)24-5-3-4-6-26(24)33-28(30)37/h3-15,25H,16-18H2,1-2H3,(H,33,37)/b21-15+/t25-,29+,30+/m1/s1
InChIKey
QCJBQWRNIHMECQ-DUNSEXALSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

499.20712 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.21440 226.4
[M+Na]+ 522.19634 235.8
[M-H]- 498.19984 234.0
[M+NH4]+ 517.24094 237.4
[M+K]+ 538.17028 224.8
[M+H-H2O]+ 482.20438 212.2
[M+HCOO]- 544.20532 234.8
[M+CH3COO]- 558.22097 232.4
[M+Na-2H]- 520.18179 218.6
[M]+ 499.20657 218.8
[M]- 499.20767 218.8
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.