2130844-77-6 (C33H35N5O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C2=C(C=CC(=C2)C(=O)OC)C(=C1O)C(=NC3=CC=C(C=C3)N(C)C(=O)CN4CCN(CC4)C)C5=CC=CC=C5

InChI

InChI=1S/C33H35N5O5/c1-22(39)38-28-20-24(33(42)43-4)10-15-27(28)30(32(38)41)31(23-8-6-5-7-9-23)34-25-11-13-26(14-12-25)36(3)29(40)21-37-18-16-35(2)17-19-37/h5-15,20,41H,16-19,21H2,1-4H3

InChIKey

CFLKIPWPSHALCH-UHFFFAOYSA-N

Compound name

methyl 1-acetyl-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate

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]+	582.271076	239.0
[M+Na]+	604.253018	240.5
[M-H]-	580.256524	249.4
[M+NH4]+	599.297623	239.5
[M+K]+	620.226958	237.0
[M+H-H2O]+	564.261060	225.7
[M+HCOO]-	626.262001	252.6
[M+CH3COO]-	640.277651	265.2
[M+Na-2H]-	602.238466	233.8
[M]+	581.26325142	240.8
[M]-	581.26434858	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.271076

239.0

[M+Na]+

604.253018

240.5

[M-H]-

580.256524

249.4

[M+NH4]+

599.297623

239.5

[M+K]+

620.226958

237.0

[M+H-H2O]+

564.261060

225.7

[M+HCOO]-

626.262001

252.6

[M+CH3COO]-

640.277651

265.2

[M+Na-2H]-

602.238466

233.8

[M]+

581.26325142

240.8

[M]-

581.26434858

240.8

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

2130844-77-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe