Aculeacin a from aspergillus aculeatus (C50H81N7O16)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)O)O

InChI

InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)

InChIKey

YKPHLXGEPNYRPY-UHFFFAOYSA-N

Compound name

N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]hexadecanamide

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]+	1036.581276	306.1
[M+Na]+	1058.563218	306.4
[M-H]-	1034.566724	297.3
[M+NH4]+	1053.607823	302.5
[M+K]+	1074.537158	293.7
[M+H-H2O]+	1018.571260	276.8
[M+HCOO]-	1080.572201	302.5
[M+CH3COO]-	1094.587851	304.7
[M+Na-2H]-	1056.548666	308.3
[M]+	1035.57345142	307.3
[M]-	1035.57454858	307.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1036.581276

306.1

[M+Na]+

1058.563218

306.4

[M-H]-

1034.566724

297.3

[M+NH4]+

1053.607823

302.5

[M+K]+

1074.537158

293.7

[M+H-H2O]+

1018.571260

276.8

[M+HCOO]-

1080.572201

302.5

[M+CH3COO]-

1094.587851

304.7

[M+Na-2H]-

1056.548666

308.3

[M]+

1035.57345142

307.3

[M]-

1035.57454858

307.3

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

Aculeacin a from aspergillus aculeatus

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe