PubChemLite - Schembl6442493 (C27H29FN6O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N/N=C(/C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)\N

InChI

InChI=1S/C27H29FN6O5/c1-27(2,3)39-26(38)32-31-23(29)17-9-10-19(28)20-18(15-30-21(17)20)22(35)25(37)34-13-11-33(12-14-34)24(36)16-7-5-4-6-8-16/h4-10,15,30H,11-14H2,1-3H3,(H2,29,31)(H,32,38)

InChIKey

PWXVMMKINWXXHC-UHFFFAOYSA-N

Compound name

tert-butyl N-[(Z)-[amino-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]methylidene]amino]carbamate

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]+	537.22558	223.1
[M+Na]+	559.20752	224.4
[M-H]-	535.21102	228.0
[M+NH4]+	554.25212	224.8
[M+K]+	575.18146	221.3
[M+H-H2O]+	519.21556	211.8
[M+HCOO]-	581.21650	234.7
[M+CH3COO]-	595.23215	253.7
[M+Na-2H]-	557.19297	220.8
[M]+	536.21775	219.7
[M]-	536.21885	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.22558

223.1

[M+Na]+

559.20752

224.4

[M-H]-

535.21102

228.0

[M+NH4]+

554.25212

224.8

[M+K]+

575.18146

221.3

[M+H-H2O]+

519.21556

211.8

[M+HCOO]-

581.21650

234.7

[M+CH3COO]-

595.23215

253.7

[M+Na-2H]-

557.19297

220.8

[M]+

536.21775

219.7

[M]-

536.21885

219.7

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

Schembl6442493

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe