PubChemLite - Mycotrienol i (C26H33NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(/[C@H]1O)\C)OC)O

InChI

InChI=1S/C26H33NO6/c1-17-10-9-11-19-14-20(28)15-22(26(19)32)27-24(30)16-21(33-3)12-7-5-4-6-8-13-23(29)18(2)25(17)31/h4-8,10,12,14-15,18,21,23,25,29,31H,9,11,13,16H2,1-3H3,(H,27,30)/b5-4+,8-6+,12-7+,17-10+/t18-,21-,23+,25+/m0/s1

InChIKey

KDVQXJCAPWJRKD-VWMGDPEBSA-N

Compound name

(5R,6E,8E,10E,13R,14S,15S,16E)-13,15-dihydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaene-3,22,24-trione

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]+	456.23805	209.7
[M+Na]+	478.21999	215.0
[M-H]-	454.22349	208.4
[M+NH4]+	473.26459	213.8
[M+K]+	494.19393	210.5
[M+H-H2O]+	438.22803	206.5
[M+HCOO]-	500.22897	218.2
[M+CH3COO]-	514.24462	219.9
[M+Na-2H]-	476.20544	205.4
[M]+	455.23022	203.1
[M]-	455.23132	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.23805

209.7

[M+Na]+

478.21999

215.0

[M-H]-

454.22349

208.4

[M+NH4]+

473.26459

213.8

[M+K]+

494.19393

210.5

[M+H-H2O]+

438.22803

206.5

[M+HCOO]-

500.22897

218.2

[M+CH3COO]-

514.24462

219.9

[M+Na-2H]-

476.20544

205.4

[M]+

455.23022

203.1

[M]-

455.23132

203.1

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

Mycotrienol i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe