PubChemLite - Chembl1095655 (C41H41FN8O7)

Structural Information

Molecular Formula

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(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F

InChI

InChI=1S/C41H41FN8O7/c1-22-5-8-30-26(13-22)35(45-41-44-19-24(38(43)46-41)14-23-15-33(55-2)37(57-4)34(16-23)56-3)39(52)50(30)21-47-9-11-48(12-10-47)32-18-31-27(17-29(32)42)36(51)28(40(53)54)20-49(31)25-6-7-25/h5,8,13,15-20,25H,6-7,9-12,14,21H2,1-4H3,(H,53,54)(H2,43,44,46)/b45-35-

InChIKey

HNCVQCWOJVUVOG-VKWCIQKDSA-N

Compound name

7-[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-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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl1095655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe