PubChemLite - Aquifoliunine eii (C34H43NO16)

Structural Information

Molecular Formula

SMILES

CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)O)OC(=O)C)COC(=O)C)OC(=O)C)O)C

InChI

InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3

InChIKey

SHDBRMQJPSDFRT-UHFFFAOYSA-N

Compound name

(19,21,24-triacetyloxy-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl)methyl acetate

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]+	722.26548	247.0
[M+Na]+	744.24742	248.3
[M-H]-	720.25092	244.5
[M+NH4]+	739.29202	246.9
[M+K]+	760.22136	234.6
[M+H-H2O]+	704.25546	234.7
[M+HCOO]-	766.25640	248.7
[M+CH3COO]-	780.27205	252.5
[M+Na-2H]-	742.23287	261.8
[M]+	721.25765	253.8
[M]-	721.25875	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.26548

247.0

[M+Na]+

744.24742

248.3

[M-H]-

720.25092

244.5

[M+NH4]+

739.29202

246.9

[M+K]+

760.22136

234.6

[M+H-H2O]+

704.25546

234.7

[M+HCOO]-

766.25640

248.7

[M+CH3COO]-

780.27205

252.5

[M+Na-2H]-

742.23287

261.8

[M]+

721.25765

253.8

[M]-

721.25875

253.8

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

Aquifoliunine eii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe