PubChemLite - Schembl12151939 (C26H21FN6O2S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CC(=C23)F)C4=NC=CS4)C(=NC#N)C5=CC=CC=C5

InChI

InChI=1S/C26H21FN6O2S/c1-16-14-32(24(31-15-28)17-5-3-2-4-6-17)10-11-33(16)26(35)23(34)19-13-30-22-18(25-29-9-12-36-25)7-8-20(27)21(19)22/h2-9,12-13,16,30H,10-11,14H2,1H3/t16-/m0/s1

InChIKey

STBWGQLWFAQVRU-INIZCTEOSA-N

Compound name

[[(3S)-4-[2-[4-fluoro-7-(1,3-thiazol-2-yl)-1H-indol-3-yl]-2-oxoacetyl]-3-methylpiperazin-1-yl]-phenylmethylidene]cyanamide

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]+	501.15035	221.8
[M+Na]+	523.13229	230.4
[M-H]-	499.13579	226.3
[M+NH4]+	518.17689	226.0
[M+K]+	539.10623	220.5
[M+H-H2O]+	483.14033	203.7
[M+HCOO]-	545.14127	227.7
[M+CH3COO]-	559.15692	226.0
[M+Na-2H]-	521.11774	214.9
[M]+	500.14252	215.5
[M]-	500.14362	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.15035

221.8

[M+Na]+

523.13229

230.4

[M-H]-

499.13579

226.3

[M+NH4]+

518.17689

226.0

[M+K]+

539.10623

220.5

[M+H-H2O]+

483.14033

203.7

[M+HCOO]-

545.14127

227.7

[M+CH3COO]-

559.15692

226.0

[M+Na-2H]-

521.11774

214.9

[M]+

500.14252

215.5

[M]-

500.14362

215.5

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

Schembl12151939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe