PubChemLite - Ak-toxin i (C23H27NO6)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)C(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C2(CO2)C)NC(=O)C

InChI

InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+

InChIKey

HGSOUJPIFSDBKJ-OUYMFVGOSA-N

Compound name

(2E,4Z,6E)-8-(2-acetamido-3-phenylbutanoyl)oxy-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid

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]+	414.19112	196.3
[M+Na]+	436.17306	199.4
[M-H]-	412.17656	201.6
[M+NH4]+	431.21766	201.2
[M+K]+	452.14700	197.0
[M+H-H2O]+	396.18110	189.9
[M+HCOO]-	458.18204	211.7
[M+CH3COO]-	472.19769	225.0
[M+Na-2H]-	434.15851	193.8
[M]+	413.18329	201.7
[M]-	413.18439	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.19112

196.3

[M+Na]+

436.17306

199.4

[M-H]-

412.17656

201.6

[M+NH4]+

431.21766

201.2

[M+K]+

452.14700

197.0

[M+H-H2O]+

396.18110

189.9

[M+HCOO]-

458.18204

211.7

[M+CH3COO]-

472.19769

225.0

[M+Na-2H]-

434.15851

193.8

[M]+

413.18329

201.7

[M]-

413.18439

201.7

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

Ak-toxin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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