PubChemLite - Macrolactin f (C24H34O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC/C=C/CCC(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O)O

InChI

InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,9-12,14,18,20-21,23,25,27H,3,7-8,13,15-17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,18-12-/t20-,21-,23+/m1/s1

InChIKey

KMKZBIGDFUKDCN-QLVJNLMHSA-N

Compound name

(3Z,5E,8S,9E,11Z,14S,19E,24R)-8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione

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]+	403.24791	194.4
[M+Na]+	425.22985	196.6
[M-H]-	401.23335	196.6
[M+NH4]+	420.27445	198.8
[M+K]+	441.20379	194.4
[M+H-H2O]+	385.23789	191.7
[M+HCOO]-	447.23883	206.2
[M+CH3COO]-	461.25448	204.5
[M+Na-2H]-	423.21530	191.3
[M]+	402.24008	183.8
[M]-	402.24118	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

194.4

[M+Na]+

425.22985

196.6

[M-H]-

401.23335

196.6

[M+NH4]+

420.27445

198.8

[M+K]+

441.20379

194.4

[M+H-H2O]+

385.23789

191.7

[M+HCOO]-

447.23883

206.2

[M+CH3COO]-

461.25448

204.5

[M+Na-2H]-

423.21530

191.3

[M]+

402.24008

183.8

[M]-

402.24118

183.8

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

Macrolactin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe