CID 73602848

C-82

Structural Information

Molecular Formula
C33H34N6O4
SMILES
C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C
InChI
InChI=1S/C33H34N6O4/c1-22-31-38(29(41)21-36(2)39(31)33(43)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(40)16-14-23)32(42)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31,40H,18-21H2,1-2H3,(H,35,43)/t22-,28-,31-/m0/s1
InChIKey
KLGHKOORFHZFGO-AZXNYEMZSA-N
Compound name
(6S,9S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2,9-dimethyl-4,7-dioxo-8-(quinolin-8-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

578.26416 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.27144 246.3
[M+Na]+ 601.25338 261.2
[M+NH4]+ 596.29798 249.7
[M+K]+ 617.22732 252.8
[M-H]- 577.25688 252.3
[M+Na-2H]- 599.23883 251.3
[M]+ 578.26361 249.9
[M]- 578.26471 249.9
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

patents stripe