PubChemLite - Chembl117114 (C27H23N3O6)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)C)O)O)O

InChI

InChI=1S/C27H23N3O6/c1-11-22(31)23(32)24(33)27(36-11)30-15-10-6-4-8-13(15)17-19-18(25(34)29(2)26(19)35)16-12-7-3-5-9-14(12)28-20(16)21(17)30/h3-11,22-24,27-28,31-33H,1-2H3

InChIKey

NVDKVGZFKMDMHD-UHFFFAOYSA-N

Compound name

13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-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]+	486.16598	214.1
[M+Na]+	508.14792	226.1
[M-H]-	484.15142	221.0
[M+NH4]+	503.19252	224.6
[M+K]+	524.12186	219.9
[M+H-H2O]+	468.15596	208.5
[M+HCOO]-	530.15690	222.8
[M+CH3COO]-	544.17255	222.3
[M+Na-2H]-	506.13337	209.5
[M]+	485.15815	219.6
[M]-	485.15925	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16598

214.1

[M+Na]+

508.14792

226.1

[M-H]-

484.15142

221.0

[M+NH4]+

503.19252

224.6

[M+K]+

524.12186

219.9

[M+H-H2O]+

468.15596

208.5

[M+HCOO]-

530.15690

222.8

[M+CH3COO]-

544.17255

222.3

[M+Na-2H]-

506.13337

209.5

[M]+

485.15815

219.6

[M]-

485.15925

219.6

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

Chembl117114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe