PubChemLite - K-252b (C26H19N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17?,25-,26+/m0/s1

InChIKey

AMSOPBXQXSAAAC-WOPPVIIVSA-N

Compound name

(15S,16S)-16-hydroxy-15-methyl-3-oxo-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-nonaene-16-carboxylic acid

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	197.8
[M+Na]+	476.12170	208.6
[M+NH4]+	471.16630	207.1
[M+K]+	492.09564	207.8
[M-H]-	452.12520	198.5
[M+Na-2H]-	474.10715	196.1
[M]+	453.13193	199.9
[M]-	453.13303	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13976

197.8

[M+Na]+

476.12170

208.6

[M+NH4]+

471.16630

207.1

[M+K]+

492.09564

207.8

[M-H]-

452.12520

198.5

[M+Na-2H]-

474.10715

196.1

[M]+

453.13193

199.9

[M]-

453.13303

199.9

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

K-252b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe