CID 3072119

140447-61-6

Structural Information

Molecular Formula
C33H39BrN6O9
SMILES
CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)CCN)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)Br)C(=O)OC
InChI
InChI=1S/C33H39BrN6O9/c1-33(31(43)48-5)29(41)24-19-14-18(34)16-40(30(42)20-12-17-13-23(45-2)27(46-3)28(47-4)25(17)36-20)21(19)15-22(26(24)37-33)49-32(44)39-10-8-38(7-6-35)9-11-39/h12-13,15,18,36-37H,6-11,14,16,35H2,1-5H3
InChIKey
UUHQBTFUFXWNRJ-UHFFFAOYSA-N
Compound name
methyl 4-[4-(2-aminoethyl)piperazine-1-carbonyl]oxy-8-bromo-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-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

742.19617 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.20345 253.6
[M+Na]+ 765.18539 254.0
[M-H]- 741.18889 259.1
[M+NH4]+ 760.22999 254.1
[M+K]+ 781.15933 249.8
[M+H-H2O]+ 725.19343 250.9
[M+HCOO]- 787.19437 254.0
[M+CH3COO]- 801.21002 276.7
[M+Na-2H]- 763.17084 251.3
[M]+ 742.19562 261.5
[M]- 742.19672 261.5
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.