PubChemLite - Aquifoliunine eiii (C36H45NO17)

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)OC(=O)C)C

InChI

InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3

InChIKey

NLOQRURWORDOGK-UHFFFAOYSA-N

Compound name

(18,19,21,24-tetraacetyloxy-22,25-dihydroxy-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]+	764.27602	251.8
[M+Na]+	786.25796	252.7
[M-H]-	762.26146	250.4
[M+NH4]+	781.30256	251.8
[M+K]+	802.23190	237.9
[M+H-H2O]+	746.26600	239.3
[M+HCOO]-	808.26694	253.5
[M+CH3COO]-	822.28259	257.2
[M+Na-2H]-	784.24341	267.3
[M]+	763.26819	260.1
[M]-	763.26929	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.27602

251.8

[M+Na]+

786.25796

252.7

[M-H]-

762.26146

250.4

[M+NH4]+

781.30256

251.8

[M+K]+

802.23190

237.9

[M+H-H2O]+

746.26600

239.3

[M+HCOO]-

808.26694

253.5

[M+CH3COO]-

822.28259

257.2

[M+Na-2H]-

784.24341

267.3

[M]+

763.26819

260.1

[M]-

763.26929

260.1

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

Aquifoliunine eiii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe