16104-96-4 (C40H32O16)

Structural Information

Molecular Formula

SMILES

C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC=C(C=C4)C(=O)OCCOC(=O)C5=CC=C(C=C5)C(=O)O1

InChI

InChI=1S/C40H32O16/c41-33-25-1-2-26(4-3-25)34(42)50-19-20-52-36(44)28-9-11-30(12-10-28)38(46)54-23-24-56-40(48)32-15-13-31(14-16-32)39(47)55-22-21-53-37(45)29-7-5-27(6-8-29)35(43)51-18-17-49-33/h1-16H,17-24H2

InChIKey

WTZSFTBPHXWONC-UHFFFAOYSA-N

Compound name

3,6,13,16,23,26,33,36-octaoxapentacyclo[36.2.2.28,11.218,21.228,31]octatetraconta-1(41),8,10,18,20,28(44),29,31(43),38(42),39,45,47-dodecaene-2,7,12,17,22,27,32,37-octone

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]+	769.176276	258.2
[M+Na]+	791.158218	270.9
[M-H]-	767.161724	260.6
[M+NH4]+	786.202823	262.7
[M+K]+	807.132158	256.7
[M+H-H2O]+	751.166260	256.5
[M+HCOO]-	813.167201	264.0
[M+CH3COO]-	827.182851	265.8
[M+Na-2H]-	789.143666	265.0
[M]+	768.16845142	268.8
[M]-	768.16954858	268.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.176276

258.2

[M+Na]+

791.158218

270.9

[M-H]-

767.161724

260.6

[M+NH4]+

786.202823

262.7

[M+K]+

807.132158

256.7

[M+H-H2O]+

751.166260

256.5

[M+HCOO]-

813.167201

264.0

[M+CH3COO]-

827.182851

265.8

[M+Na-2H]-

789.143666

265.0

[M]+

768.16845142

268.8

[M]-

768.16954858

268.8

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

16104-96-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe