CID 158365

Win 64821

Structural Information

Molecular Formula
C40H36N6O4
SMILES
C1[C@H]2C(=O)N[C@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)[C@]56C[C@H]7C(=O)N[C@H](C(=O)N7[C@H]5NC8=CC=CC=C68)CC9=CC=CC=C9)CC1=CC=CC=C1
InChI
InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1
InChIKey
ZEANERNKMXBETI-BJHDJDSNSA-N
Compound name
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

21
Patents

664.2798 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.28708 254.8
[M+Na]+ 687.26902 265.6
[M+NH4]+ 682.31362 262.1
[M+K]+ 703.24296 262.0
[M-H]- 663.27252 259.2
[M+Na-2H]- 685.25447 254.7
[M]+ 664.27925 257.6
[M]- 664.28035 257.6
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

patents stripe