PubChemLite - Mycotrienol ii (C26H35NO6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H](C/C=C\C=C/C=C\[C@@H](CC(=O)NC2=CC(=CC(=C2O)CC/C=C(\[C@@H]1O)/C)O)OC)O

InChI

InChI=1S/C26H35NO6/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/h4-8,10,12,14-15,18,21,23,25,28-29,31-32H,9,11,13,16H2,1-3H3,(H,27,30)/b5-4-,8-6-,12-7-,17-10-/t18-,21-,23-,25-/m0/s1

InChIKey

WXMPIECSLUKADI-UEHQEYCJSA-N

Compound name

(5R,6Z,8Z,10Z,13S,14S,15R,16Z)-13,15,22,24-tetrahydroxy-5-methoxy-14,16-dimethyl-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-3-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]+	458.25371	212.3
[M+Na]+	480.23565	216.9
[M-H]-	456.23915	208.6
[M+NH4]+	475.28025	215.1
[M+K]+	496.20959	212.2
[M+H-H2O]+	440.24369	209.4
[M+HCOO]-	502.24463	218.8
[M+CH3COO]-	516.26028	216.8
[M+Na-2H]-	478.22110	207.9
[M]+	457.24588	204.9
[M]-	457.24698	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.25371

212.3

[M+Na]+

480.23565

216.9

[M-H]-

456.23915

208.6

[M+NH4]+

475.28025

215.1

[M+K]+

496.20959

212.2

[M+H-H2O]+

440.24369

209.4

[M+HCOO]-

502.24463

218.8

[M+CH3COO]-

516.26028

216.8

[M+Na-2H]-

478.22110

207.9

[M]+

457.24588

204.9

[M]-

457.24698

204.9

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

Mycotrienol ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe