PubChemLite - Mannich bases (C40H38F2N8O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F

InChI

InChI=1S/C40H38F2N8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-

InChIKey

RREANTFLPGEWEN-MBLPBCRHSA-N

Compound name

7-[4-[[(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-2-oxoindol-1-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	781.29042	291.0
[M+Na]+	803.27236	296.9
[M-H]-	779.27586	299.8
[M+NH4]+	798.31696	276.3
[M+K]+	819.24630	286.9
[M+H-H2O]+	763.28040	275.4
[M+HCOO]-	825.28134	295.0
[M+CH3COO]-	839.29699	249.8
[M+Na-2H]-	801.25781	251.6
[M]+	780.28259	265.5
[M]-	780.28369	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.29042

291.0

[M+Na]+

803.27236

296.9

[M-H]-

779.27586

299.8

[M+NH4]+

798.31696

276.3

[M+K]+

819.24630

286.9

[M+H-H2O]+

763.28040

275.4

[M+HCOO]-

825.28134

295.0

[M+CH3COO]-

839.29699

249.8

[M+Na-2H]-

801.25781

251.6

[M]+

780.28259

265.5

[M]-

780.28369

265.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mannich bases

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe