CID 3072122

140447-63-8

Structural Information

Molecular Formula
C37H44BrN5O9
SMILES
CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)OC(=O)N4CCC(CC4)N5CCCCC5)C(=O)C6=CC7=CC(=C(C(=C7N6)OC)OC)CO)Br)C(=O)OC
InChI
InChI=1S/C37H44BrN5O9/c1-37(35(47)51-4)33(45)28-24-16-22(38)18-43(34(46)25-15-20-14-21(19-44)31(49-2)32(50-3)29(20)39-25)26(24)17-27(30(28)40-37)52-36(48)42-12-8-23(9-13-42)41-10-6-5-7-11-41/h14-15,17,22-23,39-40,44H,5-13,16,18-19H2,1-4H3
InChIKey
KGQZJNLJSBPDEF-UHFFFAOYSA-N
Compound name
methyl 8-bromo-6-[5-(hydroxymethyl)-6,7-dimethoxy-1H-indole-2-carbonyl]-2-methyl-1-oxo-4-(4-piperidin-1-ylpiperidine-1-carbonyl)oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.23224 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.23952 263.9
[M+Na]+ 804.22146 264.5
[M-H]- 780.22496 269.9
[M+NH4]+ 799.26606 261.8
[M+K]+ 820.19540 257.1
[M+H-H2O]+ 764.22950 260.5
[M+HCOO]- 826.23044 258.3
[M+CH3COO]- 840.24609 264.5
[M+Na-2H]- 802.20691 255.6
[M]+ 781.23169 279.2
[M]- 781.23279 279.2
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.