CID 25108352

Chembl508535

Structural Information

Molecular Formula
C38H33N3O2
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=CC6=CC=CC=C65)/C2=O)C)C7=CC=CC8=CC=CC=C87
InChI
InChI=1S/C38H33N3O2/c1-40-22-28(21-27-15-9-13-25-11-3-5-16-29(25)27)35(42)37(24-40)33(31-18-10-14-26-12-4-6-17-30(26)31)23-41(2)38(37)32-19-7-8-20-34(32)39-36(38)43/h3-21,33H,22-24H2,1-2H3,(H,39,43)/b28-21+/t33-,37+,38+/m1/s1
InChIKey
HYSRHBDLYIHBNU-OSLXOWMESA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.25726 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.26454 244.5
[M+Na]+ 586.24648 252.7
[M-H]- 562.24998 255.4
[M+NH4]+ 581.29108 253.5
[M+K]+ 602.22042 240.6
[M+H-H2O]+ 546.25452 228.0
[M+HCOO]- 608.25546 252.0
[M+CH3COO]- 622.27111 248.9
[M+Na-2H]- 584.23193 238.4
[M]+ 563.25671 239.0
[M]- 563.25781 239.0
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.