PubChemLite - Schembl24925755 (C28H28N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)N2[C@@H](C[C@@]3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15

InChI

InChI=1S/C28H28N4O3/c1-6-27(4,5)28-15-22-23-29-20-13-9-7-11-18(20)25(35)30(23)16(2)24(34)32(22)26(28)31(17(3)33)21-14-10-8-12-19(21)28/h6-14,16,22,26H,1,15H2,2-5H3/t16-,22+,26?,28-/m1/s1

InChIKey

XTLQWSBGQKPGCF-DTCQQCFZSA-N

Compound name

(1S,12R,23R)-16-acetyl-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-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]+	469.22344	222.1
[M+Na]+	491.20538	231.9
[M-H]-	467.20888	225.2
[M+NH4]+	486.24998	235.2
[M+K]+	507.17932	223.7
[M+H-H2O]+	451.21342	212.1
[M+HCOO]-	513.21436	228.1
[M+CH3COO]-	527.23001	228.6
[M+Na-2H]-	489.19083	220.0
[M]+	468.21561	224.3
[M]-	468.21671	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22344

222.1

[M+Na]+

491.20538

231.9

[M-H]-

467.20888

225.2

[M+NH4]+

486.24998

235.2

[M+K]+

507.17932

223.7

[M+H-H2O]+

451.21342

212.1

[M+HCOO]-

513.21436

228.1

[M+CH3COO]-

527.23001

228.6

[M+Na-2H]-

489.19083

220.0

[M]+

468.21561

224.3

[M]-

468.21671

224.3

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

Schembl24925755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe