PubChemLite - Microginin 550 (C27H42N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H42N4O8/c1-2-3-4-5-6-8-19(28)23(34)25(36)30-21(16-32)26(37)31-14-7-9-22(31)24(35)29-20(27(38)39)15-17-10-12-18(33)13-11-17/h10-13,19-23,32-34H,2-9,14-16,28H2,1H3,(H,29,35)(H,30,36)(H,38,39)

InChIKey

IHGGTMZLAXZULN-UHFFFAOYSA-N

Compound name

2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]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]+	551.30758	229.7
[M+Na]+	573.28952	223.2
[M-H]-	549.29302	227.0
[M+NH4]+	568.33412	229.4
[M+K]+	589.26346	223.5
[M+H-H2O]+	533.29756	220.7
[M+HCOO]-	595.29850	237.3
[M+CH3COO]-	609.31415	252.8
[M+Na-2H]-	571.27497	217.6
[M]+	550.29975	225.5
[M]-	550.30085	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.30758

229.7

[M+Na]+

573.28952

223.2

[M-H]-

549.29302

227.0

[M+NH4]+

568.33412

229.4

[M+K]+

589.26346

223.5

[M+H-H2O]+

533.29756

220.7

[M+HCOO]-

595.29850

237.3

[M+CH3COO]-

609.31415

252.8

[M+Na-2H]-

571.27497

217.6

[M]+

550.29975

225.5

[M]-

550.30085

225.5

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

Microginin 550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe