PubChemLite - Antibiotic u-62162 (C23H33NO6)

Structural Information

Molecular Formula

SMILES

CC(CC(C)C=C(C)C)/C=C/C(=O)NC1=CC(C2C(C1=O)O2)(CCCCC(=O)O)O

InChI

InChI=1S/C23H33NO6/c1-14(2)11-16(4)12-15(3)8-9-18(25)24-17-13-23(29,10-6-5-7-19(26)27)22-21(30-22)20(17)28/h8-9,11,13,15-16,21-22,29H,5-7,10,12H2,1-4H3,(H,24,25)(H,26,27)/b9-8+

InChIKey

PZLHSEIQCKXDHC-CMDGGOBGSA-N

Compound name

5-[2-hydroxy-5-oxo-4-[[(2E)-4,6,8-trimethylnona-2,7-dienoyl]amino]-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic 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]+	420.23805	197.9
[M+Na]+	442.21999	202.1
[M-H]-	418.22349	199.6
[M+NH4]+	437.26459	203.8
[M+K]+	458.19393	198.5
[M+H-H2O]+	402.22803	193.1
[M+HCOO]-	464.22897	208.8
[M+CH3COO]-	478.24462	230.0
[M+Na-2H]-	440.20544	194.2
[M]+	419.23022	204.1
[M]-	419.23132	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.23805

197.9

[M+Na]+

442.21999

202.1

[M-H]-

418.22349

199.6

[M+NH4]+

437.26459

203.8

[M+K]+

458.19393

198.5

[M+H-H2O]+

402.22803

193.1

[M+HCOO]-

464.22897

208.8

[M+CH3COO]-

478.24462

230.0

[M+Na-2H]-

440.20544

194.2

[M]+

419.23022

204.1

[M]-

419.23132

204.1

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

Antibiotic u-62162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe