PubChemLite - Microginin 576 (C28H53ClN4O6)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(CCCCCCCCl)N)O

InChI

InChI=1S/C28H53ClN4O6/c1-17(2)15-21(31-26(36)24(34)20(30)13-11-9-8-10-12-14-29)27(37)33(7)22(16-18(3)4)25(35)32-23(19(5)6)28(38)39/h17-24,34H,8-16,30H2,1-7H3,(H,31,36)(H,32,35)(H,38,39)

InChIKey

QHKNHRQADQPRLD-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(3-amino-10-chloro-2-hydroxydecanoyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoic 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]+	577.37264	230.8
[M+Na]+	599.35458	245.5
[M-H]-	575.35808	243.9
[M+NH4]+	594.39918	245.1
[M+K]+	615.32852	245.5
[M+H-H2O]+	559.36262	233.5
[M+HCOO]-	621.36356	206.0
[M+CH3COO]-	635.37921	270.4
[M+Na-2H]-	597.34003	224.6
[M]+	576.36481	224.0
[M]-	576.36591	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.37264

230.8

[M+Na]+

599.35458

245.5

[M-H]-

575.35808

243.9

[M+NH4]+

594.39918

245.1

[M+K]+

615.32852

245.5

[M+H-H2O]+

559.36262

233.5

[M+HCOO]-

621.36356

206.0

[M+CH3COO]-

635.37921

270.4

[M+Na-2H]-

597.34003

224.6

[M]+

576.36481

224.0

[M]-

576.36591

224.0

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

Microginin 576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe