PubChemLite - Chembl385825 (C26H27FN4O4S)

Structural Information

Molecular Formula

SMILES

COC1=C2C(N(C(=O)C2=C(C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F)SCCC(=O)N5CCNCC5

InChI

InChI=1S/C26H27FN4O4S/c1-35-24-18-3-2-9-29-22(18)23(33)20-21(24)26(36-14-8-19(32)30-12-10-28-11-13-30)31(25(20)34)15-16-4-6-17(27)7-5-16/h2-7,9,26,28,33H,8,10-15H2,1H3

InChIKey

QKFIQHKUTOTSKK-UHFFFAOYSA-N

Compound name

7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6-(3-oxo-3-piperazin-1-ylpropyl)sulfanyl-6H-pyrrolo[3,4-g]quinolin-8-one

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]+	511.18098	220.9
[M+Na]+	533.16292	226.8
[M-H]-	509.16642	222.6
[M+NH4]+	528.20752	224.6
[M+K]+	549.13686	218.6
[M+H-H2O]+	493.17096	209.9
[M+HCOO]-	555.17190	222.9
[M+CH3COO]-	569.18755	225.2
[M+Na-2H]-	531.14837	215.8
[M]+	510.17315	220.6
[M]-	510.17425	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.18098

220.9

[M+Na]+

533.16292

226.8

[M-H]-

509.16642

222.6

[M+NH4]+

528.20752

224.6

[M+K]+

549.13686

218.6

[M+H-H2O]+

493.17096

209.9

[M+HCOO]-

555.17190

222.9

[M+CH3COO]-

569.18755

225.2

[M+Na-2H]-

531.14837

215.8

[M]+

510.17315

220.6

[M]-

510.17425

220.6

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

Chembl385825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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