PubChemLite - Chebi:193028 (C32H36N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4[C@@H](C[C@]5([C@@H]4N(C6=CC=CC=C65)C(C)(C)C=C)O)C(=O)N3

InChI

InChI=1S/C32H36N4O3/c1-7-30(3,4)26-20(19-13-9-11-15-22(19)33-26)17-23-28(38)35-25(27(37)34-23)18-32(39)21-14-10-12-16-24(21)36(29(32)35)31(5,6)8-2/h7-16,23,25,29,33,39H,1-2,17-18H2,3-6H3,(H,34,37)/t23-,25-,29-,32-/m0/s1

InChIKey

YWLAQSLUIQTZON-FQPFCCRUSA-N

Compound name

(1R,4S,7S,9S)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

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]+	525.28603	238.5
[M+Na]+	547.26797	245.6
[M-H]-	523.27147	240.9
[M+NH4]+	542.31257	248.4
[M+K]+	563.24191	236.3
[M+H-H2O]+	507.27601	231.6
[M+HCOO]-	569.27695	241.2
[M+CH3COO]-	583.29260	242.8
[M+Na-2H]-	545.25342	233.4
[M]+	524.27820	237.5
[M]-	524.27930	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.28603

238.5

[M+Na]+

547.26797

245.6

[M-H]-

523.27147

240.9

[M+NH4]+

542.31257

248.4

[M+K]+

563.24191

236.3

[M+H-H2O]+

507.27601

231.6

[M+HCOO]-

569.27695

241.2

[M+CH3COO]-

583.29260

242.8

[M+Na-2H]-

545.25342

233.4

[M]+

524.27820

237.5

[M]-

524.27930

237.5

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

Chebi:193028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe