PubChemLite - Enniatin b4 (C34H59N3O9)

Structural Information

Molecular Formula

SMILES

CC(C)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/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1

InChIKey

PKDCQKBQAKLZBD-SCUYQTRWSA-N

Compound name

(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(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]+	654.43238	248.2
[M+Na]+	676.41432	252.7
[M-H]-	652.41782	250.3
[M+NH4]+	671.45892	255.7
[M+K]+	692.38826	254.8
[M+H-H2O]+	636.42236	246.9
[M+HCOO]-	698.42330	246.2
[M+CH3COO]-	712.43895	280.3
[M+Na-2H]-	674.39977	230.0
[M]+	653.42455	252.6
[M]-	653.42565	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.43238

248.2

[M+Na]+

676.41432

252.7

[M-H]-

652.41782

250.3

[M+NH4]+

671.45892

255.7

[M+K]+

692.38826

254.8

[M+H-H2O]+

636.42236

246.9

[M+HCOO]-

698.42330

246.2

[M+CH3COO]-

712.43895

280.3

[M+Na-2H]-

674.39977

230.0

[M]+

653.42455

252.6

[M]-

653.42565

252.6

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

Enniatin b4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe