CID 100990554

Penipyranopyridine

Structural Information

Molecular Formula
C32H36N4O2
SMILES
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N[C@H](C(=O)N3)CC4=CN(C5=CC=CC=C54)C(C)(C)C=C
InChI
InChI=1S/C32H36N4O2/c1-7-31(3,4)28-23(22-14-9-11-15-24(22)33-28)18-26-30(38)34-25(29(37)35-26)17-20-19-36(32(5,6)8-2)27-16-12-10-13-21(20)27/h7-16,19,25-26,33H,1-2,17-18H2,3-6H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKey
CSKRCVQJKJFWGN-UIOOFZCWSA-N
Compound name
(3S,6S)-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.2838 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.29108 235.5
[M+Na]+ 531.27302 242.3
[M-H]- 507.27652 238.8
[M+NH4]+ 526.31762 240.2
[M+K]+ 547.24696 231.3
[M+H-H2O]+ 491.28106 226.1
[M+HCOO]- 553.28200 241.9
[M+CH3COO]- 567.29765 241.3
[M+Na-2H]- 529.25847 231.1
[M]+ 508.28325 234.0
[M]- 508.28435 234.0
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.