PubChemLite - Microginin 590b (C31H50N4O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N(C)C(CC(C)C)C(=O)N2CCCC2C(=O)O)O)N

InChI

InChI=1S/C31H50N4O7/c1-5-6-7-8-9-11-23(32)27(37)28(38)33-24(19-21-13-15-22(36)16-14-21)29(39)34(4)26(18-20(2)3)30(40)35-17-10-12-25(35)31(41)42/h13-16,20,23-27,36-37H,5-12,17-19,32H2,1-4H3,(H,33,38)(H,41,42)

InChIKey

KYDXAZLZVXVQPG-UHFFFAOYSA-N

Compound name

1-[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]-4-methylpentanoyl]pyrrolidine-2-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]+	591.37518	245.4
[M+Na]+	613.35712	238.1
[M-H]-	589.36062	244.9
[M+NH4]+	608.40172	238.4
[M+K]+	629.33106	239.5
[M+H-H2O]+	573.36516	236.5
[M+HCOO]-	635.36610	219.2
[M+CH3COO]-	649.38175	266.9
[M+Na-2H]-	611.34257	230.0
[M]+	590.36735	243.8
[M]-	590.36845	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.37518

245.4

[M+Na]+

613.35712

238.1

[M-H]-

589.36062

244.9

[M+NH4]+

608.40172

238.4

[M+K]+

629.33106

239.5

[M+H-H2O]+

573.36516

236.5

[M+HCOO]-

635.36610

219.2

[M+CH3COO]-

649.38175

266.9

[M+Na-2H]-

611.34257

230.0

[M]+

590.36735

243.8

[M]-

590.36845

243.8

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

Microginin 590b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe