CID 11821075

3-quinolinecarboxylic acid, 6-[4-[[(3z)-3-[[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-2-pyrimidinyl]imino]-2,3-dihydro-5-methyl-2-oxo-1h-indol-1-yl]methyl]-1-piperazinyl]-1-cyclopropyl-5-fluoro-1,4-dihydro-4-oxo-

Structural Information

Molecular Formula
C41H41FN8O7
SMILES
CC1=CC\2=C(C=C1)N(C(=O)/C2=N\C3=NC=C(C(=N3)N)CC4=CC(=C(C(=C4)OC)OC)OC)CN5CCN(CC5)C6=C(C7=C(C=C6)N(C=C(C7=O)C(=O)O)C8CC8)F
InChI
InChI=1S/C41H41FN8O7/c1-22-5-8-28-26(15-22)35(45-41-44-19-24(38(43)46-41)16-23-17-31(55-2)37(57-4)32(18-23)56-3)39(52)50(28)21-47-11-13-48(14-12-47)30-10-9-29-33(34(30)42)36(51)27(40(53)54)20-49(29)25-6-7-25/h5,8-10,15,17-20,25H,6-7,11-14,16,21H2,1-4H3,(H,53,54)(H2,43,44,46)/b45-35-
InChIKey
PCXAXRZFDMQWDH-VKWCIQKDSA-N
Compound name
6-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-methyl-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-5-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.3082 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.31548 292.4
[M+Na]+ 799.29742 297.8
[M-H]- 775.30092 302.3
[M+NH4]+ 794.34202 277.9
[M+K]+ 815.27136 288.3
[M+H-H2O]+ 759.30546 277.6
[M+HCOO]- 821.30640 297.0
[M+CH3COO]- 835.32205 248.9
[M+Na-2H]- 797.28287 250.7
[M]+ 776.30765 264.7
[M]- 776.30875 264.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.