PubChemLite - Haliclonyne (C47H72O11)

Structural Information

Molecular Formula

SMILES

C#CC(/C=C/C(CCCCC(CC#CC(C#CCCC(/C=C/CCCCCCCCCCCC(=O)CCCCCCCC(C(C(C#CC(=O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)30-22-21-29-42(52)32-23-31-41(51)28-20-19-27-40(50)26-16-12-9-7-5-3-4-6-8-11-15-24-39(49)25-17-13-10-14-18-33-44(54)47(58)45(55)36-37-46(56)57/h1,16,26,34-35,38,40-45,47-48,50-55,58H,3-15,17-19,21-22,24-25,27,29-30,32-33H2,(H,56,57)/b26-16+,35-34+

InChIKey

YINBTZARCUUZAE-CEASRFAGSA-N

Compound name

(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

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]+	813.51473	348.8
[M+Na]+	835.49667	348.3
[M-H]-	811.50017	347.9
[M+NH4]+	830.54127	348.8
[M+K]+	851.47061	349.7
[M+H-H2O]+	795.50471	347.8
[M+HCOO]-	857.50565	344.2
[M+CH3COO]-	871.52130	258.6
[M+Na-2H]-	833.48212	345.3
[M]+	812.50690	347.8
[M]-	812.50800	347.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.51473

348.8

[M+Na]+

835.49667

348.3

[M-H]-

811.50017

347.9

[M+NH4]+

830.54127

348.8

[M+K]+

851.47061

349.7

[M+H-H2O]+

795.50471

347.8

[M+HCOO]-

857.50565

344.2

[M+CH3COO]-

871.52130

258.6

[M+Na-2H]-

833.48212

345.3

[M]+

812.50690

347.8

[M]-

812.50800

347.8

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

Haliclonyne

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe