PubChemLite - Einecs 275-606-3 (C54H56O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OCCCCCCCCCC

InChI

InChI=1S/C54H56O4/c1-3-5-7-9-11-13-15-21-31-57-45-33-43-35-23-17-19-25-39(35)53(55)41-29-27-37-38-28-30-42-48-44(36-24-18-20-26-40(36)54(42)56)34-46(52(50(38)48)51(45)49(37)47(41)43)58-32-22-16-14-12-10-8-6-4-2/h17-20,23-30,33-34H,3-16,21-22,31-32H2,1-2H3

InChIKey

YTNNSUYQMZKRFE-UHFFFAOYSA-N

Compound name

30,34-didecoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione

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]+	769.42513	298.2
[M+Na]+	791.40707	296.6
[M-H]-	767.41057	299.9
[M+NH4]+	786.45167	299.0
[M+K]+	807.38101	287.6
[M+H-H2O]+	751.41511	275.7
[M+HCOO]-	813.41605	298.7
[M+CH3COO]-	827.43170	295.1
[M+Na-2H]-	789.39252	294.5
[M]+	768.41730	307.6
[M]-	768.41840	307.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.42513

298.2

[M+Na]+

791.40707

296.6

[M-H]-

767.41057

299.9

[M+NH4]+

786.45167

299.0

[M+K]+

807.38101

287.6

[M+H-H2O]+

751.41511

275.7

[M+HCOO]-

813.41605

298.7

[M+CH3COO]-

827.43170

295.1

[M+Na-2H]-

789.39252

294.5

[M]+

768.41730

307.6

[M]-

768.41840

307.6

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

Einecs 275-606-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe