PubChemLite - Bisindolylmaleimide ix (C25H23N5O2S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N

InChI

InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)

InChIKey

DSXXEELGXBCYNQ-UHFFFAOYSA-N

Compound name

3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

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]+	458.16454	210.0
[M+Na]+	480.14648	220.9
[M-H]-	456.14998	219.3
[M+NH4]+	475.19108	222.1
[M+K]+	496.12042	212.8
[M+H-H2O]+	440.15452	203.3
[M+HCOO]-	502.15546	226.7
[M+CH3COO]-	516.17111	219.4
[M+Na-2H]-	478.13193	205.6
[M]+	457.15671	215.6
[M]-	457.15781	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16454

210.0

[M+Na]+

480.14648

220.9

[M-H]-

456.14998

219.3

[M+NH4]+

475.19108

222.1

[M+K]+

496.12042

212.8

[M+H-H2O]+

440.15452

203.3

[M+HCOO]-

502.15546

226.7

[M+CH3COO]-

516.17111

219.4

[M+Na-2H]-

478.13193

205.6

[M]+

457.15671

215.6

[M]-

457.15781

215.6

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

Bisindolylmaleimide ix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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