PubChemLite - Chembl4444272 (C26H19N3O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(=O)NC6=O)O)O

InChI

InChI=1S/C26H19N3O5/c1-26-23(31)15(30)10-16(34-26)28-13-8-4-2-6-11(13)17-19-20(25(33)27-24(19)32)18-12-7-3-5-9-14(12)29(26)22(18)21(17)28/h2-9,15-16,23,30-31H,10H2,1H3,(H,27,32,33)/t15-,16+,23+,26-/m0/s1

InChIKey

GWILJQBMYLXBHZ-RMRFZGCXSA-N

Compound name

(2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-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]+	454.13976	203.6
[M+Na]+	476.12170	217.2
[M-H]-	452.12520	209.8
[M+NH4]+	471.16630	220.2
[M+K]+	492.09564	211.1
[M+H-H2O]+	436.12974	198.2
[M+HCOO]-	498.13068	211.3
[M+CH3COO]-	512.14633	212.5
[M+Na-2H]-	474.10715	204.7
[M]+	453.13193	209.3
[M]-	453.13303	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13976

203.6

[M+Na]+

476.12170

217.2

[M-H]-

452.12520

209.8

[M+NH4]+

471.16630

220.2

[M+K]+

492.09564

211.1

[M+H-H2O]+

436.12974

198.2

[M+HCOO]-

498.13068

211.3

[M+CH3COO]-

512.14633

212.5

[M+Na-2H]-

474.10715

204.7

[M]+

453.13193

209.3

[M]-

453.13303

209.4

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

Chembl4444272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe