PubChemLite - Microginin 580 (C29H48N4O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(C(=O)NC(CO)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)O)N

InChI

InChI=1S/C29H48N4O8/c1-5-6-7-8-9-10-21(30)25(36)27(38)32-23(17-34)28(39)33(4)24(15-18(2)3)26(37)31-22(29(40)41)16-19-11-13-20(35)14-12-19/h11-14,18,21-25,34-36H,5-10,15-17,30H2,1-4H3,(H,31,37)(H,32,38)(H,40,41)

InChIKey

FRLFHRFBQODDEQ-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]-methylamino]-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]+	581.35448	224.3
[M+Na]+	603.33642	237.0
[M-H]-	579.33992	235.6
[M+NH4]+	598.38102	232.4
[M+K]+	619.31036	232.0
[M+H-H2O]+	563.34446	224.8
[M+HCOO]-	625.34540	205.5
[M+CH3COO]-	639.36105	267.3
[M+Na-2H]-	601.32187	215.6
[M]+	580.34665	212.9
[M]-	580.34775	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.35448

224.3

[M+Na]+

603.33642

237.0

[M-H]-

579.33992

235.6

[M+NH4]+

598.38102

232.4

[M+K]+

619.31036

232.0

[M+H-H2O]+

563.34446

224.8

[M+HCOO]-

625.34540

205.5

[M+CH3COO]-

639.36105

267.3

[M+Na-2H]-

601.32187

215.6

[M]+

580.34665

212.9

[M]-

580.34775

212.9

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

Microginin 580

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe