PubChemLite - Microginin 713b (C36H51N5O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N

InChI

InChI=1S/C36H51N5O10/c1-2-3-4-5-6-8-26(37)31(45)34(48)40-29(21-42)35(49)41-18-7-9-30(41)33(47)38-27(19-22-10-14-24(43)15-11-22)32(46)39-28(36(50)51)20-23-12-16-25(44)17-13-23/h10-17,26-31,42-45H,2-9,18-21,37H2,1H3,(H,38,47)(H,39,46)(H,40,48)(H,50,51)

InChIKey

JSVJSIBNAWXLCR-UHFFFAOYSA-N

Compound name

2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]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]+	714.37088	256.8
[M+Na]+	736.35282	258.1
[M-H]-	712.35632	258.7
[M+NH4]+	731.39742	259.2
[M+K]+	752.32676	255.1
[M+H-H2O]+	696.36086	234.5
[M+HCOO]-	758.36180	260.1
[M+CH3COO]-	772.37745	285.0
[M+Na-2H]-	734.33827	283.3
[M]+	713.36305	287.9
[M]-	713.36415	287.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.37088

256.8

[M+Na]+

736.35282

258.1

[M-H]-

712.35632

258.7

[M+NH4]+

731.39742

259.2

[M+K]+

752.32676

255.1

[M+H-H2O]+

696.36086

234.5

[M+HCOO]-

758.36180

260.1

[M+CH3COO]-

772.37745

285.0

[M+Na-2H]-

734.33827

283.3

[M]+

713.36305

287.9

[M]-

713.36415

287.9

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

Microginin 713b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe