CID 3067408

Brn 6027671

Structural Information

Molecular Formula
C31H42N4O2
SMILES
C=CCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(C5CCCCC5)C(=O)NC6CCCCC6
InChI
InChI=1S/C31H42N4O2/c1-2-16-34-20-22(17-26-25-14-9-15-27-29(25)21(19-32-27)18-28(26)34)30(36)35(24-12-7-4-8-13-24)31(37)33-23-10-5-3-6-11-23/h2,9,14-15,19,22-24,26,28,32H,1,3-8,10-13,16-18,20H2,(H,33,37)/t22-,26?,28-/m1/s1
InChIKey
KEDDKARVIULJAC-DSMQGRJBSA-N
Compound name
(6aR,9R)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.33078 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33806 217.2
[M+Na]+ 525.32000 213.1
[M-H]- 501.32350 221.4
[M+NH4]+ 520.36460 223.4
[M+K]+ 541.29394 206.4
[M+H-H2O]+ 485.32804 204.9
[M+HCOO]- 547.32898 220.8
[M+CH3COO]- 561.34463 219.1
[M+Na-2H]- 523.30545 211.8
[M]+ 502.33023 205.0
[M]- 502.33133 205.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.