CID 25108149

Chembl461844

Structural Information

Molecular Formula
C30H27Cl2N3O2
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=CC=C5Cl)/C2=O)C)C6=CC=CC=C6Cl
InChI
InChI=1S/C30H27Cl2N3O2/c1-34-16-20(15-19-9-3-6-12-24(19)31)27(36)29(18-34)23(21-10-4-7-13-25(21)32)17-35(2)30(29)22-11-5-8-14-26(22)33-28(30)37/h3-15,23H,16-18H2,1-2H3,(H,33,37)/b20-15+/t23-,29+,30+/m1/s1
InChIKey
HYQVHLFXLIPSLC-RFZHLFMVSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.148 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.15528 233.1
[M+Na]+ 554.13722 243.2
[M-H]- 530.14072 241.9
[M+NH4]+ 549.18182 244.1
[M+K]+ 570.11116 231.8
[M+H-H2O]+ 514.14526 220.5
[M+HCOO]- 576.14620 234.1
[M+CH3COO]- 590.16185 238.9
[M+Na-2H]- 552.12267 225.1
[M]+ 531.14745 230.9
[M]- 531.14855 230.9
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.