CID 25108288

Chembl460151

Structural Information

Molecular Formula
C28H27N3O4
SMILES
CN1C/C(=C\C2=CC=CO2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CO7
InChI
InChI=1S/C28H27N3O4/c1-30-16-18(15-19-7-5-13-34-19)25(32)27(17-30)24(23-11-6-14-35-23)22-10-4-12-31(22)28(27)20-8-2-3-9-21(20)29-26(28)33/h2-3,5-9,11,13-15,22,24H,4,10,12,16-17H2,1H3,(H,29,33)/b18-15+/t22-,24+,27-,28-/m0/s1
InChIKey
CMQURLTZPIFMDI-KGMUTJDBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.20016 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.20744 207.6
[M+Na]+ 492.18938 216.4
[M-H]- 468.19288 221.9
[M+NH4]+ 487.23398 223.3
[M+K]+ 508.16332 211.7
[M+H-H2O]+ 452.19742 202.6
[M+HCOO]- 514.19836 220.3
[M+CH3COO]- 528.21401 216.8
[M+Na-2H]- 490.17483 197.7
[M]+ 469.19961 207.1
[M]- 469.20071 207.1
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.