Brefeldin a (C16H24O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O

InChI

InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

InChIKey

KQNZDYYTLMIZCT-KQPMLPITSA-N

Compound name

(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

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]+	281.174726	162.7
[M+Na]+	303.156668	168.0
[M-H]-	279.160174	163.2
[M+NH4]+	298.201273	176.4
[M+K]+	319.130608	166.4
[M+H-H2O]+	263.164710	161.4
[M+HCOO]-	325.165651	176.6
[M+CH3COO]-	339.181301	189.0
[M+Na-2H]-	301.142116	161.9
[M]+	280.16690142	155.8
[M]-	280.16799858	155.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.174726

162.7

[M+Na]+

303.156668

168.0

[M-H]-

279.160174

163.2

[M+NH4]+

298.201273

176.4

[M+K]+

319.130608

166.4

[M+H-H2O]+

263.164710

161.4

[M+HCOO]-

325.165651

176.6

[M+CH3COO]-

339.181301

189.0

[M+Na-2H]-

301.142116

161.9

[M]+

280.16690142

155.8

[M]-

280.16799858

155.8

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

Brefeldin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe