PubChemLite - Einecs 230-008-1 (C22H25NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)OC)OC

InChI

InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m0/s1

InChIKey

VKPVZFOUXUQJMW-JCGVRSQUSA-N

Compound name

N-[(10R,12S,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide

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]+	400.17546	194.9
[M+Na]+	422.15740	199.4
[M+NH4]+	417.20200	196.7
[M+K]+	438.13134	198.6
[M-H]-	398.16090	193.2
[M+Na-2H]-	420.14285	191.9
[M]+	399.16763	193.8
[M]-	399.16873	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.17546

194.9

[M+Na]+

422.15740

199.4

[M+NH4]+

417.20200

196.7

[M+K]+

438.13134

198.6

[M-H]-

398.16090

193.2

[M+Na-2H]-

420.14285

191.9

[M]+

399.16763

193.8

[M]-

399.16873

193.8

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

Einecs 230-008-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe