PubChemLite - Enniatin a1 (C35H61N3O9)

Structural Information

Molecular Formula

SMILES

CC[C@H](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@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C

InChI

InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1

InChIKey

OWUREPXBPJFMOK-CIRFPNLUSA-N

Compound name

(3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(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]+	668.44808	252.4
[M+Na]+	690.43002	256.5
[M-H]-	666.43352	254.3
[M+NH4]+	685.47462	259.1
[M+K]+	706.40396	258.4
[M+H-H2O]+	650.43806	250.9
[M+HCOO]-	712.43900	264.1
[M+CH3COO]-	726.45465	282.9
[M+Na-2H]-	688.41547	233.8
[M]+	667.44025	257.1
[M]-	667.44135	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.44808

252.4

[M+Na]+

690.43002

256.5

[M-H]-

666.43352

254.3

[M+NH4]+

685.47462

259.1

[M+K]+

706.40396

258.4

[M+H-H2O]+

650.43806

250.9

[M+HCOO]-

712.43900

264.1

[M+CH3COO]-

726.45465

282.9

[M+Na-2H]-

688.41547

233.8

[M]+

667.44025

257.1

[M]-

667.44135

257.1

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

Enniatin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe