PubChemLite - Enniatin b (C33H57N3O9)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C

InChI

InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1

InChIKey

MIZMDSVSLSIMSC-VYLWARHZSA-N

Compound name

(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

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]+	640.41678	244.0
[M+Na]+	662.39872	249.0
[M-H]-	638.40222	246.3
[M+NH4]+	657.44332	236.6
[M+K]+	678.37266	251.2
[M+H-H2O]+	622.40676	242.8
[M+HCOO]-	684.40770	242.3
[M+CH3COO]-	698.42335	277.7
[M+Na-2H]-	660.38417	226.2
[M]+	639.40895	248.0
[M]-	639.41005	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.41678

244.0

[M+Na]+

662.39872

249.0

[M-H]-

638.40222

246.3

[M+NH4]+

657.44332

236.6

[M+K]+

678.37266

251.2

[M+H-H2O]+

622.40676

242.8

[M+HCOO]-

684.40770

242.3

[M+CH3COO]-

698.42335

277.7

[M+Na-2H]-

660.38417

226.2

[M]+

639.40895

248.0

[M]-

639.41005

248.0

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

Enniatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe