Microginin 740c (C40H61N5O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(CC(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N

InChI

InChI=1S/C40H61N5O8/c1-8-9-10-11-12-13-29(41)24-34(48)43-35(25(2)3)38(50)45(7)36(26(4)5)39(51)44(6)33(23-28-16-20-31(47)21-17-28)37(49)42-32(40(52)53)22-27-14-18-30(46)19-15-27/h14-21,25-26,29,32-33,35-36,46-47H,8-13,22-24,41H2,1-7H3,(H,42,49)(H,43,48)(H,52,53)

InChIKey

SEMQAZWTGWWOFS-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[2-(3-aminodecanoylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-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]+	740.459276	272.8
[M+Na]+	762.441218	275.0
[M-H]-	738.444724	260.1
[M+NH4]+	757.485823	260.3
[M+K]+	778.415158	265.6
[M+H-H2O]+	722.449260	251.3
[M+HCOO]-	784.450201	222.2
[M+CH3COO]-	798.465851	304.2
[M+Na-2H]-	760.426666	309.9
[M]+	739.45145142	318.2
[M]-	739.45254858	318.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.459276

272.8

[M+Na]+

762.441218

275.0

[M-H]-

738.444724

260.1

[M+NH4]+

757.485823

260.3

[M+K]+

778.415158

265.6

[M+H-H2O]+

722.449260

251.3

[M+HCOO]-

784.450201

222.2

[M+CH3COO]-

798.465851

304.2

[M+Na-2H]-

760.426666

309.9

[M]+

739.45145142

318.2

[M]-

739.45254858

318.2

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

Microginin 740c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe