PubChemLite - Enniatin a (C36H63N3O9)

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

InChI

InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+/m0/s1

InChIKey

TWHBYJSVDCWICV-BHZTXFQCSA-N

Compound name

(3S,6R,9S,12R,15S,18R)-3,9,15-tris[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,18-tri(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]+	682.46368	256.6
[M+Na]+	704.44562	260.2
[M-H]-	680.44912	258.2
[M+NH4]+	699.49022	262.5
[M+K]+	720.41956	262.0
[M+H-H2O]+	664.45366	254.9
[M+HCOO]-	726.45460	267.1
[M+CH3COO]-	740.47025	285.6
[M+Na-2H]-	702.43107	237.5
[M]+	681.45585	261.5
[M]-	681.45695	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.46368

256.6

[M+Na]+

704.44562

260.2

[M-H]-

680.44912

258.2

[M+NH4]+

699.49022

262.5

[M+K]+

720.41956

262.0

[M+H-H2O]+

664.45366

254.9

[M+HCOO]-

726.45460

267.1

[M+CH3COO]-

740.47025

285.6

[M+Na-2H]-

702.43107

237.5

[M]+

681.45585

261.5

[M]-

681.45695

261.5

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

Enniatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe