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 248.7
[M+Na]+ 765.18539 253.4
[M-H]- 741.18889 242.0
[M+NH4]+ 760.22999 248.7
[M+K]+ 781.15933 245.4
[M+H-H2O]+ 725.19343 231.4
[M+HCOO]- 787.19437 250.2
[M+CH3COO]- 801.21002 275.4
[M+Na-2H]- 763.17084 250.9
[M]+ 742.19562 260.9
[M]- 742.19672 260.9
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.