CID 3072121

140447-62-7

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)CO)Br)C(=O)OC
InChI
InChI=1S/C33H39BrN6O9/c1-33(31(44)48-4)29(42)24-20-13-19(34)15-40(30(43)21-12-17-11-18(16-41)27(46-2)28(47-3)25(17)36-21)22(20)14-23(26(24)37-33)49-32(45)39-9-7-38(6-5-35)8-10-39/h11-12,14,19,36-37,41H,5-10,13,15-16,35H2,1-4H3
InChIKey
ZQIINOZVOPOJRR-UHFFFAOYSA-N
Compound name
methyl 4-[4-(2-aminoethyl)piperazine-1-carbonyl]oxy-8-bromo-6-[5-(hydroxymethyl)-6,7-dimethoxy-1H-indole-2-carbonyl]-2-methyl-1-oxo-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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.20345 261.6
[M+Na]+ 765.18539 265.3
[M+NH4]+ 760.22999 263.4
[M+K]+ 781.15933 265.1
[M-H]- 741.18889 258.8
[M+Na-2H]- 763.17084 267.9
[M]+ 742.19562 262.0
[M]- 742.19672 262.0
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.