PubChemLite - Schembl29356192 (C27H23N3O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)OC

InChI

InChI=1S/C27H23N3O4/c1-26-27(13-31,33-2)11-19(34-26)29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(26)24(20)23(21)29/h3-10,19,31H,11-13H2,1-2H3,(H,28,32)/t19?,26-,27-/m0/s1

InChIKey

NMMGUHANGUWNBN-OGLOGDKOSA-N

Compound name

(15S,16S)-16-(hydroxymethyl)-16-methoxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

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]+	454.17613	202.6
[M+Na]+	476.15807	216.9
[M-H]-	452.16157	210.5
[M+NH4]+	471.20267	223.0
[M+K]+	492.13201	209.0
[M+H-H2O]+	436.16611	196.9
[M+HCOO]-	498.16705	213.6
[M+CH3COO]-	512.18270	212.4
[M+Na-2H]-	474.14352	202.9
[M]+	453.16830	211.0
[M]-	453.16940	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.17613

202.6

[M+Na]+

476.15807

216.9

[M-H]-

452.16157

210.5

[M+NH4]+

471.20267

223.0

[M+K]+

492.13201

209.0

[M+H-H2O]+

436.16611

196.9

[M+HCOO]-

498.16705

213.6

[M+CH3COO]-

512.18270

212.4

[M+Na-2H]-

474.14352

202.9

[M]+

453.16830

211.0

[M]-

453.16940

211.0

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

Schembl29356192

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe