Dtxsid00911622 (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	193.5
[M+Na]+	422.15740	199.4
[M-H]-	398.16090	201.6
[M+NH4]+	417.20200	203.0
[M+K]+	438.13134	203.5
[M+H-H2O]+	382.16544	185.0
[M+HCOO]-	444.16638	210.7
[M+CH3COO]-	458.18203	232.3
[M+Na-2H]-	420.14285	192.6
[M]+	399.16763	207.5
[M]-	399.16873	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.17546

193.5

[M+Na]+

422.15740

199.4

[M-H]-

398.16090

201.6

[M+NH4]+

417.20200

203.0

[M+K]+

438.13134

203.5

[M+H-H2O]+

382.16544

185.0

[M+HCOO]-

444.16638

210.7

[M+CH3COO]-

458.18203

232.3

[M+Na-2H]-

420.14285

192.6

[M]+

399.16763

207.5

[M]-

399.16873

207.5

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

Dtxsid00911622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe