CID 3079833

Brn 6030101

Structural Information

Molecular Formula
C30H37N5O2
SMILES
CN(C)CCCN(C(=O)[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C30H37N5O2/c1-4-14-34-20-22(17-25-24-12-8-13-26-28(24)21(19-31-26)18-27(25)34)29(36)35(16-9-15-33(2)3)30(37)32-23-10-6-5-7-11-23/h4-8,10-13,19,22,25,27,31H,1,9,14-18,20H2,2-3H3,(H,32,37)/t22-,25?,27-/m1/s1
InChIKey
LGBXTXLXCHYMNS-QLOWOONCSA-N
Compound name
(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(phenylcarbamoyl)-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

499.29474 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.30202 221.2
[M+Na]+ 522.28396 221.4
[M-H]- 498.28746 226.1
[M+NH4]+ 517.32856 229.0
[M+K]+ 538.25790 216.1
[M+H-H2O]+ 482.29200 209.7
[M+HCOO]- 544.29294 234.0
[M+CH3COO]- 558.30859 255.4
[M+Na-2H]- 520.26941 220.2
[M]+ 499.29419 220.4
[M]- 499.29529 220.4
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.