2410284-90-9 (C56H52N8O8)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)OC)O)C(=O)CN5CCN(CC5)CC(=O)N(C)C6=CC=C(C=C6)N=C(C7=CC=CC=C7)C8=C(NC9=C8C=CC(=C9)C(=O)OC)O

InChI

InChI=1S/C56H52N8O8/c1-61(41-21-17-39(18-22-41)57-51(35-11-7-5-8-12-35)49-43-25-15-37(55(69)71-3)31-45(43)59-53(49)67)47(65)33-63-27-29-64(30-28-63)34-48(66)62(2)42-23-19-40(20-24-42)58-52(36-13-9-6-10-14-36)50-44-26-16-38(56(70)72-4)32-46(44)60-54(50)68/h5-26,31-32,59-60,67-68H,27-30,33-34H2,1-4H3

InChIKey

PLIRRRZAHWLPON-UHFFFAOYSA-N

Compound name

methyl 2-hydroxy-3-[N-[4-[[2-[4-[2-[4-[[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylanilino]-2-oxoethyl]piperazin-1-yl]acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-1H-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]+	965.398076	271.4
[M+Na]+	987.380018	281.9
[M-H]-	963.383524	275.8
[M+NH4]+	982.424623	277.4
[M+K]+	1003.353958	271.7
[M+H-H2O]+	947.388060	248.1
[M+HCOO]-	1009.389001	277.9
[M+CH3COO]-	1023.404651	280.4
[M+Na-2H]-	985.365466	289.4
[M]+	964.39025142	320.8
[M]-	964.39134858	320.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

965.398076

271.4

[M+Na]+

987.380018

281.9

[M-H]-

963.383524

275.8

[M+NH4]+

982.424623

277.4

[M+K]+

1003.353958

271.7

[M+H-H2O]+

947.388060

248.1

[M+HCOO]-

1009.389001

277.9

[M+CH3COO]-

1023.404651

280.4

[M+Na-2H]-

985.365466

289.4

[M]+

964.39025142

320.8

[M]-

964.39134858

320.8

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

2410284-90-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe