PubChemLite - Microginin 598 (C28H43ClN4O8)

Structural Information

Molecular Formula

SMILES

CC(C(C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O)O

InChI

InChI=1S/C28H43ClN4O8/c1-17(34)23(32-26(38)24(36)20(30)8-5-3-2-4-6-14-29)27(39)33-15-7-9-22(33)25(37)31-21(28(40)41)16-18-10-12-19(35)13-11-18/h10-13,17,20-24,34-36H,2-9,14-16,30H2,1H3,(H,31,37)(H,32,38)(H,40,41)

InChIKey

NXGFQTNWNWRMQX-UHFFFAOYSA-N

Compound name

2-[[1-[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]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]+	599.28418	237.1
[M+Na]+	621.26612	231.0
[M-H]-	597.26962	234.9
[M+NH4]+	616.31072	236.2
[M+K]+	637.24006	230.4
[M+H-H2O]+	581.27416	229.8
[M+HCOO]-	643.27510	239.8
[M+CH3COO]-	657.29075	259.5
[M+Na-2H]-	619.25157	223.8
[M]+	598.27635	235.6
[M]-	598.27745	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.28418

237.1

[M+Na]+

621.26612

231.0

[M-H]-

597.26962

234.9

[M+NH4]+

616.31072

236.2

[M+K]+

637.24006

230.4

[M+H-H2O]+

581.27416

229.8

[M+HCOO]-

643.27510

239.8

[M+CH3COO]-

657.29075

259.5

[M+Na-2H]-

619.25157

223.8

[M]+

598.27635

235.6

[M]-

598.27745

235.6

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

Microginin 598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe