CID 3072129

140447-71-8

Structural Information

Molecular Formula
C32H36ClN5O9
SMILES
CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)CO)Cl)C(=O)OC
InChI
InChI=1S/C32H36ClN5O9/c1-32(30(42)46-5)28(40)23-19-12-18(33)14-38(21(19)13-22(25(23)35-32)47-31(43)37-8-6-36(2)7-9-37)29(41)20-11-16-10-17(15-39)26(44-3)27(45-4)24(16)34-20/h10-11,13,18,34-35,39H,6-9,12,14-15H2,1-5H3
InChIKey
SSYYZGXCKGWYNS-UHFFFAOYSA-N
Compound name
methyl 8-chloro-6-[5-(hydroxymethyl)-6,7-dimethoxy-1H-indole-2-carbonyl]-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-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

669.22015 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.22743 249.4
[M+Na]+ 692.20937 253.9
[M-H]- 668.21287 252.5
[M+NH4]+ 687.25397 249.5
[M+K]+ 708.18331 250.6
[M+H-H2O]+ 652.21741 240.6
[M+HCOO]- 714.21835 245.4
[M+CH3COO]- 728.23400 267.2
[M+Na-2H]- 690.19482 240.7
[M]+ 669.21960 254.9
[M]- 669.22070 254.9
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.