PubChemLite - Microginin 534 (C27H42N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42N4O7/c1-3-4-5-6-7-9-20(28)23(33)25(35)29-17(2)26(36)31-15-8-10-22(31)24(34)30-21(27(37)38)16-18-11-13-19(32)14-12-18/h11-14,17,20-23,32-33H,3-10,15-16,28H2,1-2H3,(H,29,35)(H,30,34)(H,37,38)

InChIKey

VNBMYUGDBFAYON-UHFFFAOYSA-N

Compound name

2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]propanoyl]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]+	535.31264	229.0
[M+Na]+	557.29458	223.3
[M-H]-	533.29808	227.7
[M+NH4]+	552.33918	230.2
[M+K]+	573.26852	223.2
[M+H-H2O]+	517.30262	220.0
[M+HCOO]-	579.30356	237.9
[M+CH3COO]-	593.31921	252.2
[M+Na-2H]-	555.28003	216.9
[M]+	534.30481	225.3
[M]-	534.30591	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.31264

229.0

[M+Na]+

557.29458

223.3

[M-H]-

533.29808

227.7

[M+NH4]+

552.33918

230.2

[M+K]+

573.26852

223.2

[M+H-H2O]+

517.30262

220.0

[M+HCOO]-

579.30356

237.9

[M+CH3COO]-

593.31921

252.2

[M+Na-2H]-

555.28003

216.9

[M]+

534.30481

225.3

[M]-

534.30591

225.3

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

Microginin 534

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe