PubChemLite - Microginin 683 (C33H54ClN5O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(C(CCCCCCCCl)N)O

InChI

InChI=1S/C33H54ClN5O8/c1-19(2)17-25(30(43)38-26(33(46)47)18-22-12-14-23(40)15-13-22)37-31(44)27(20(3)4)39-29(42)21(5)36-32(45)28(41)24(35)11-9-7-6-8-10-16-34/h12-15,19-21,24-28,40-41H,6-11,16-18,35H2,1-5H3,(H,36,45)(H,37,44)(H,38,43)(H,39,42)(H,46,47)

InChIKey

AUVIZNMRPOJULG-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic 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]+	684.37338	234.0
[M+Na]+	706.35532	248.6
[M-H]-	682.35882	249.3
[M+NH4]+	701.39992	244.8
[M+K]+	722.32926	245.7
[M+H-H2O]+	666.36336	234.9
[M+HCOO]-	728.36430	208.8
[M+CH3COO]-	742.37995	286.6
[M+Na-2H]-	704.34077	278.1
[M]+	683.36555	223.5
[M]-	683.36665	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.37338

234.0

[M+Na]+

706.35532

248.6

[M-H]-

682.35882

249.3

[M+NH4]+

701.39992

244.8

[M+K]+

722.32926

245.7

[M+H-H2O]+

666.36336

234.9

[M+HCOO]-

728.36430

208.8

[M+CH3COO]-

742.37995

286.6

[M+Na-2H]-

704.34077

278.1

[M]+

683.36555

223.5

[M]-

683.36665

223.5

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

Microginin 683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe